(1S,2S,9S,11R)-4,4,13,13-tetramethyl-11-(3-methylbut-2-enyl)-3,5,12-trioxatetracyclo[7.4.1.02,7.02,11]tetradec-7-ene-6,10-dione

C20H26O5 — CID 102168233

IUPAC(1S,2S,9S,11R)-4,4,13,13-tetramethyl-11-(3-methylbut-2-enyl)-3,5,12-trioxatetracyclo[7.4.1.02,7.02,11]tetradec-7-ene-6,10-dione
SMILESCC(C)=CC[C@@]12OC(C)(C)[C@@H]3C[C@@H](C=C4C(=O)OC(C)(C)O[C@]431)C2=O
InChIInChI=1S/C20H26O5/c1-11(2)7-8-19-15(21)12-9-13-16(22)23-18(5,6)25-20(13,19)14(10-12)17(3,4)24-19/h7,9,12,14H,8,10H2,1-6H3/t12-,14+,19+,20-/m1/s1
InChIKeyBROMXKIYPQEISC-QTRFMYMGSA-N
MW346.42 g/mol
LogP3.08
Rot. Bonds2

About (1S,2S,9S,11R)-4,4,13,13-tetramethyl-11-(3-methylbut-2-enyl)-3,5,12-trioxatetracyclo[7.4.1.02,7.02,11]tetradec-7-ene-6,10-dione

(1S,2S,9S,11R)-4,4,13,13-tetramethyl-11-(3-methylbut-2-enyl)-3,5,12-trioxatetracyclo[7.4.1.02,7.02,11]tetradec-7-ene-6,10-dione (PubChem CID 102168233) has the molecular formula C20H26O5 and a molecular weight of 346.42 g/mol. Its IUPAC name is (1S,2S,9S,11R)-4,4,13,13-tetramethyl-11-(3-methylbut-2-enyl)-3,5,12-trioxatetracyclo[7.4.1.02,7.02,11]tetradec-7-ene-6,10-dione.

Molecular Properties

Compound Name(1S,2S,9S,11R)-4,4,13,13-tetramethyl-11-(3-methylbut-2-enyl)-3,5,12-trioxatetracyclo[7.4.1.02,7.02,11]tetradec-7-ene-6,10-dione
PubChem CID102168233
Molecular FormulaC20H26O5
Molecular Weight346.42 g/mol
Exact Mass346.18
IUPAC Name(1S,2S,9S,11R)-4,4,13,13-tetramethyl-11-(3-methylbut-2-enyl)-3,5,12-trioxatetracyclo[7.4.1.02,7.02,11]tetradec-7-ene-6,10-dione
SMILESCC(C)=CC[C@@]12OC(C)(C)[C@@H]3C[C@@H](C=C4C(=O)OC(C)(C)O[C@]431)C2=O
InChIInChI=1S/C20H26O5/c1-11(2)7-8-19-15(21)12-9-13-16(22)23-18(5,6)25-20(13,19)14(10-12)17(3,4)24-19/h7,9,12,14H,8,10H2,1-6H3/t12-,14+,19+,20-/m1/s1
InChIKeyBROMXKIYPQEISC-QTRFMYMGSA-N
XLogP3.08
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,2S,9S,11R)-4,4,13,13-tetramethyl-11-(3-methylbut-2-enyl)-3,5,12-trioxatetracyclo[7.4.1.02,7.02,11]tetradec-7-ene-6,10-dione with MolForge

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Related Compounds

(1S,2R,4S,9R)-5',9-dimethoxy-2',2',13,13-tetramethyl-6',11-bis(3-methylbut-2-enyl)spiro[3,5,12-trioxatetracyclo[7.4.1.02,7.02,11]tetradec-7-ene-4,7'-chromene]-6,8',10-trione
CID 73345322
9-hydroxy-2',2',13,13-tetramethyl-6',11-bis(3-methylbut-2-enyl)spiro[3,5,12-trioxatetracyclo[7.4.1.02,7.02,11]tetradec-7-ene-4,7'-6H-chromene]-5',6,8',10-tetrone
CID 75020338
4,13,13-Trimethyl-11-(3-methylbut-2-enyl)-3,12-dioxatetracyclo[7.4.1.02,7.02,11]tetradec-7-ene-6,10-dione
CID 52915528
(1S,2S,9S,11R)-4,13,13-trimethyl-11-(3-methylbut-2-enyl)-3,12-dioxatetracyclo[7.4.1.02,7.02,11]tetradec-7-ene-6,10-dione
CID 57399200
Lateriflorone
CID 73354397
1-O-methyllateriflorone
CID 73355967
17,17-Dimethyl-15-(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4(9),6,11-triene-5,8,10,14-tetrone
CID 155553216
(1S,2S,4S,6'R,9R,11R)-9-hydroxy-2',2',13,13-tetramethyl-6',11-bis(3-methylbut-2-enyl)spiro[3,5,12-trioxatetracyclo[7.4.1.02,7.02,11]tetradec-7-ene-4,7'-6H-chromene]-5',6,8',10-tetrone
CID 10603291
(1S,8R,9S,12S)-3,3,11,11-tetramethyl-9-(3-methylbut-2-enyl)-2,4,10-trioxatetracyclo[7.4.1.01,6.08,12]tetradec-6-ene-5,14-dione
CID 102168232
(1S,2S,9S,11R)-13,13-dimethyl-11-(3-methylbut-2-enyl)-3,12-dioxatetracyclo[7.4.1.02,7.02,11]tetradec-7-ene-6,10-dione
CID 102168235
Methyl 3-methoxy-10,10-dimethyl-2,5-dioxo-4-oxatricyclo[4.3.1.03,7]dec-8-ene-8-carboxylate
CID 85273132
Methyl 3-methoxy-10-methyl-2,5-dioxo-4-oxatricyclo[4.3.1.03,7]dec-8-ene-8-carboxylate
CID 85280907

Frequently Asked Questions

What is the IUPAC name of (1S,2S,9S,11R)-4,4,13,13-tetramethyl-11-(3-methylbut-2-enyl)-3,5,12-trioxatetracyclo[7.4.1.02,7.02,11]tetradec-7-ene-6,10-dione?
The IUPAC name of (1S,2S,9S,11R)-4,4,13,13-tetramethyl-11-(3-methylbut-2-enyl)-3,5,12-trioxatetracyclo[7.4.1.02,7.02,11]tetradec-7-ene-6,10-dione (CID 102168233) is (1S,2S,9S,11R)-4,4,13,13-tetramethyl-11-(3-methylbut-2-enyl)-3,5,12-trioxatetracyclo[7.4.1.02,7.02,11]tetradec-7-ene-6,10-dione.
What is the SMILES notation for (1S,2S,9S,11R)-4,4,13,13-tetramethyl-11-(3-methylbut-2-enyl)-3,5,12-trioxatetracyclo[7.4.1.02,7.02,11]tetradec-7-ene-6,10-dione?
The canonical SMILES for (1S,2S,9S,11R)-4,4,13,13-tetramethyl-11-(3-methylbut-2-enyl)-3,5,12-trioxatetracyclo[7.4.1.02,7.02,11]tetradec-7-ene-6,10-dione is CC(C)=CC[C@@]12OC(C)(C)[C@@H]3C[C@@H](C=C4C(=O)OC(C)(C)O[C@]431)C2=O.
What is the InChIKey of (1S,2S,9S,11R)-4,4,13,13-tetramethyl-11-(3-methylbut-2-enyl)-3,5,12-trioxatetracyclo[7.4.1.02,7.02,11]tetradec-7-ene-6,10-dione?
The InChIKey is BROMXKIYPQEISC-QTRFMYMGSA-N. The full InChI is InChI=1S/C20H26O5/c1-11(2)7-8-19-15(21)12-9-13-16(22)23-18(5,6)25-20(13,19)14(10-12)17(3,4)24-19/h7,9,12,14H,8,10H2,1-6H3/t12-,14+,19+,20-/m1/s1.
What are the key properties of (1S,2S,9S,11R)-4,4,13,13-tetramethyl-11-(3-methylbut-2-enyl)-3,5,12-trioxatetracyclo[7.4.1.02,7.02,11]tetradec-7-ene-6,10-dione?
(1S,2S,9S,11R)-4,4,13,13-tetramethyl-11-(3-methylbut-2-enyl)-3,5,12-trioxatetracyclo[7.4.1.02,7.02,11]tetradec-7-ene-6,10-dione has a molecular weight of 346.42 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,9S,11R)-4,4,13,13-tetramethyl-11-(3-methylbut-2-enyl)-3,5,12-trioxatetracyclo[7.4.1.02,7.02,11]tetradec-7-ene-6,10-dione is sourced from PubChem (CID 102168233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).