(1S,3S,6S,7S,9R,12S)-12-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-9-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]oxy-6-but-3-enyl-1-hydroxy-7,11,14,14-tetramethyl-5-oxatricyclo[8.3.1.03,7]tetradec-10-ene-2,4-dione

C21H53O6P23 — CID 59046620

IUPAC(1S,3S,6S,7S,9R,12S)-12-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-9-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]oxy-6-but-3-enyl-1-hydroxy-7,11,14,14-tetramethyl-5-oxatricyclo[8.3.1.03,7]tetradec-10-ene-2,4-dione
SMILESC=CCC[C@@H]1OC(=O)[C@@H]2C(=O)[C@]3(O)C[C@H](OP(P(P)P(P)P)P(P(P)P)P(P)P)C(C)=C([C@H](OP(P(P)P)P(PP)P(P)P)C[C@@]21C)C3(C)C
InChIInChI=1S/C21H53O6P23/c1-6-7-8-14-20(5)9-13(27-41(43(29)30)49(40-28)45(33)34)15-11(2)12(26-42(48(39)44(31)32)50(46(35)36)47(37)38)10-21(24,19(15,3)4)17(22)16(20)18(23)25-14/h6,12-14,16,24,40H,1,7-10,28-39H2,2-5H3/t12-,13+,14-,16-,20+,21+,41?,42?,48?,49?/m0/s1
InChIKeyGAGWPMMOYKLPFF-VRBJUZQYSA-N
MW1114.05 g/mol
LogP15.76
Rot. Bonds16

About (1S,3S,6S,7S,9R,12S)-12-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-9-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]oxy-6-but-3-enyl-1-hydroxy-7,11,14,14-tetramethyl-5-oxatricyclo[8.3.1.03,7]tetradec-10-ene-2,4-dione

(1S,3S,6S,7S,9R,12S)-12-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-9-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]oxy-6-but-3-enyl-1-hydroxy-7,11,14,14-tetramethyl-5-oxatricyclo[8.3.1.03,7]tetradec-10-ene-2,4-dione (PubChem CID 59046620) has the molecular formula C21H53O6P23 and a molecular weight of 1114.05 g/mol. Its IUPAC name is (1S,3S,6S,7S,9R,12S)-12-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-9-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]oxy-6-but-3-enyl-1-hydroxy-7,11,14,14-tetramethyl-5-oxatricyclo[8.3.1.03,7]tetradec-10-ene-2,4-dione.

Molecular Properties

Compound Name(1S,3S,6S,7S,9R,12S)-12-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-9-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]oxy-6-but-3-enyl-1-hydroxy-7,11,14,14-tetramethyl-5-oxatricyclo[8.3.1.03,7]tetradec-10-ene-2,4-dione
PubChem CID59046620
Molecular FormulaC21H53O6P23
Molecular Weight1114.05 g/mol
Exact Mass1113.78
IUPAC Name(1S,3S,6S,7S,9R,12S)-12-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-9-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]oxy-6-but-3-enyl-1-hydroxy-7,11,14,14-tetramethyl-5-oxatricyclo[8.3.1.03,7]tetradec-10-ene-2,4-dione
SMILESC=CCC[C@@H]1OC(=O)[C@@H]2C(=O)[C@]3(O)C[C@H](OP(P(P)P(P)P)P(P(P)P)P(P)P)C(C)=C([C@H](OP(P(P)P)P(PP)P(P)P)C[C@@]21C)C3(C)C
InChIInChI=1S/C21H53O6P23/c1-6-7-8-14-20(5)9-13(27-41(43(29)30)49(40-28)45(33)34)15-11(2)12(26-42(48(39)44(31)32)50(46(35)36)47(37)38)10-21(24,19(15,3)4)17(22)16(20)18(23)25-14/h6,12-14,16,24,40H,1,7-10,28-39H2,2-5H3/t12-,13+,14-,16-,20+,21+,41?,42?,48?,49?/m0/s1
InChIKeyGAGWPMMOYKLPFF-VRBJUZQYSA-N
XLogP15.76
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001114.05
LogP ≤ 515.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (1S,3S,6S,7S,9R,12S)-12-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-9-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]oxy-6-but-3-enyl-1-hydroxy-7,11,14,14-tetramethyl-5-oxatricyclo[8.3.1.03,7]tetradec-10-ene-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,6S,7S,9R,12S)-12-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-9-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]oxy-6-but-3-enyl-1-hydroxy-7,11,14,14-tetramethyl-5-oxatricyclo[8.3.1.03,7]tetradec-10-ene-2,4-dione?
The IUPAC name of (1S,3S,6S,7S,9R,12S)-12-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-9-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]oxy-6-but-3-enyl-1-hydroxy-7,11,14,14-tetramethyl-5-oxatricyclo[8.3.1.03,7]tetradec-10-ene-2,4-dione (CID 59046620) is (1S,3S,6S,7S,9R,12S)-12-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-9-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]oxy-6-but-3-enyl-1-hydroxy-7,11,14,14-tetramethyl-5-oxatricyclo[8.3.1.03,7]tetradec-10-ene-2,4-dione.
What is the SMILES notation for (1S,3S,6S,7S,9R,12S)-12-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-9-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]oxy-6-but-3-enyl-1-hydroxy-7,11,14,14-tetramethyl-5-oxatricyclo[8.3.1.03,7]tetradec-10-ene-2,4-dione?
The canonical SMILES for (1S,3S,6S,7S,9R,12S)-12-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-9-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]oxy-6-but-3-enyl-1-hydroxy-7,11,14,14-tetramethyl-5-oxatricyclo[8.3.1.03,7]tetradec-10-ene-2,4-dione is C=CCC[C@@H]1OC(=O)[C@@H]2C(=O)[C@]3(O)C[C@H](OP(P(P)P(P)P)P(P(P)P)P(P)P)C(C)=C([C@H](OP(P(P)P)P(PP)P(P)P)C[C@@]21C)C3(C)C.
What is the InChIKey of (1S,3S,6S,7S,9R,12S)-12-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-9-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]oxy-6-but-3-enyl-1-hydroxy-7,11,14,14-tetramethyl-5-oxatricyclo[8.3.1.03,7]tetradec-10-ene-2,4-dione?
The InChIKey is GAGWPMMOYKLPFF-VRBJUZQYSA-N. The full InChI is InChI=1S/C21H53O6P23/c1-6-7-8-14-20(5)9-13(27-41(43(29)30)49(40-28)45(33)34)15-11(2)12(26-42(48(39)44(31)32)50(46(35)36)47(37)38)10-21(24,19(15,3)4)17(22)16(20)18(23)25-14/h6,12-14,16,24,40H,1,7-10,28-39H2,2-5H3/t12-,13+,14-,16-,20+,21+,41?,42?,48?,49?/m0/s1.
What are the key properties of (1S,3S,6S,7S,9R,12S)-12-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-9-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]oxy-6-but-3-enyl-1-hydroxy-7,11,14,14-tetramethyl-5-oxatricyclo[8.3.1.03,7]tetradec-10-ene-2,4-dione?
(1S,3S,6S,7S,9R,12S)-12-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-9-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]oxy-6-but-3-enyl-1-hydroxy-7,11,14,14-tetramethyl-5-oxatricyclo[8.3.1.03,7]tetradec-10-ene-2,4-dione has a molecular weight of 1114.05 g/mol, XLogP of 15.76, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,6S,7S,9R,12S)-12-[bis[bis(phosphanyl)phosphanyl]phosphanyl-[bis(phosphanyl)phosphanyl-phosphanylphosphanyl]phosphanyl]oxy-9-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]oxy-6-but-3-enyl-1-hydroxy-7,11,14,14-tetramethyl-5-oxatricyclo[8.3.1.03,7]tetradec-10-ene-2,4-dione is sourced from PubChem (CID 59046620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).