(3S,6S,7R,9R,12S)-6-but-3-enyl-3,12-dihydroxy-7,11,14,14-tetramethyl-9-triethylsilyloxy-5-oxatricyclo[8.3.1.03,7]tetradec-10-ene-2,4-dione

C27H44O6Si — CID 10973042

IUPAC(3S,6S,7R,9R,12S)-6-but-3-enyl-3,12-dihydroxy-7,11,14,14-tetramethyl-9-triethylsilyloxy-5-oxatricyclo[8.3.1.03,7]tetradec-10-ene-2,4-dione
SMILESC=CCC[C@@H]1OC(=O)[C@@]2(O)C(=O)C3C[C@H](O)C(C)=C([C@H](O[Si](CC)(CC)CC)C[C@]12C)C3(C)C
InChIInChI=1S/C27H44O6Si/c1-9-13-14-21-26(8)16-20(33-34(10-2,11-3)12-4)22-17(5)19(28)15-18(25(22,6)7)23(29)27(26,31)24(30)32-21/h9,18-21,28,31H,1,10-16H2,2-8H3/t18?,19-,20+,21-,26+,27-/m0/s1
InChIKeyMSVJQDFJFGYWAM-KOJCCBIUSA-N
MW492.73 g/mol
LogP4.70
Rot. Bonds8

About (3S,6S,7R,9R,12S)-6-but-3-enyl-3,12-dihydroxy-7,11,14,14-tetramethyl-9-triethylsilyloxy-5-oxatricyclo[8.3.1.03,7]tetradec-10-ene-2,4-dione

(3S,6S,7R,9R,12S)-6-but-3-enyl-3,12-dihydroxy-7,11,14,14-tetramethyl-9-triethylsilyloxy-5-oxatricyclo[8.3.1.03,7]tetradec-10-ene-2,4-dione (PubChem CID 10973042) has the molecular formula C27H44O6Si and a molecular weight of 492.73 g/mol. Its IUPAC name is (3S,6S,7R,9R,12S)-6-but-3-enyl-3,12-dihydroxy-7,11,14,14-tetramethyl-9-triethylsilyloxy-5-oxatricyclo[8.3.1.03,7]tetradec-10-ene-2,4-dione.

Molecular Properties

Compound Name(3S,6S,7R,9R,12S)-6-but-3-enyl-3,12-dihydroxy-7,11,14,14-tetramethyl-9-triethylsilyloxy-5-oxatricyclo[8.3.1.03,7]tetradec-10-ene-2,4-dione
PubChem CID10973042
Molecular FormulaC27H44O6Si
Molecular Weight492.73 g/mol
Exact Mass492.29
IUPAC Name(3S,6S,7R,9R,12S)-6-but-3-enyl-3,12-dihydroxy-7,11,14,14-tetramethyl-9-triethylsilyloxy-5-oxatricyclo[8.3.1.03,7]tetradec-10-ene-2,4-dione
SMILESC=CCC[C@@H]1OC(=O)[C@@]2(O)C(=O)C3C[C@H](O)C(C)=C([C@H](O[Si](CC)(CC)CC)C[C@]12C)C3(C)C
InChIInChI=1S/C27H44O6Si/c1-9-13-14-21-26(8)16-20(33-34(10-2,11-3)12-4)22-17(5)19(28)15-18(25(22,6)7)23(29)27(26,31)24(30)32-21/h9,18-21,28,31H,1,10-16H2,2-8H3/t18?,19-,20+,21-,26+,27-/m0/s1
InChIKeyMSVJQDFJFGYWAM-KOJCCBIUSA-N
XLogP4.70
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.73
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S,6S,7R,9R,12S)-6-but-3-enyl-12-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7,11,14,14-tetramethyl-9-tributylsilyloxy-5-oxatricyclo[8.3.1.03,7]tetradec-10-ene-2,4-dione
CID 134916490
(3S,6S,7R,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-3-hydroxy-7,11,14,14-tetramethyl-5-oxatricyclo[8.3.1.03,7]tetradec-10-ene-2,4-dione
CID 59046631
(3S,6S,7R,9R,12S)-12-[[bis[bis(phosphanyl)phosphanyl]phosphanyl-bis(phosphanyl)phosphanylphosphanyl]-phosphanylphosphanyl]oxy-9-[bis(phosphanyl)phosphanyl-[bis(phosphanyl)phosphanyl-(diphosphanyl)phosphanyl]phosphanyl]oxy-6-but-3-enyl-3-hydroxy-7,11,14,14-tetramethyl-5-oxatricyclo[8.3.1.03,7]tetradec-10-ene-2,4-dione
CID 59904705
(3S,7R,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-3-hydroxy-7,11,14,14-tetramethyl-5-oxatricyclo[8.3.1.03,7]tetradec-10-ene-2,4-dione
CID 59904709
(7R)-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-3-hydroxy-7,11,14,14-tetramethyl-5-oxatricyclo[8.3.1.03,7]tetradec-10-ene-2,4-dione
CID 59965753
(1S,4S,5R,6S,9S,12S)-12-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxy-7-methyl-4-prop-1-en-2-yl-10-oxatricyclo[7.2.1.01,6]dodec-7-ene-2,11-dione
CID 10938441
(1R,3S,6S,7R,9R,12S)-6-but-3-enyl-12-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-7,11,14,14-tetramethyl-9-triethylsilyloxy-5-oxatricyclo[8.3.1.03,7]tetradec-10-ene-2,4-dione
CID 10974085
(1R,3S,6S,7S,9R,12S)-6-but-3-enyl-12-[tert-butyl(dimethyl)silyl]oxy-7,11,14,14-tetramethyl-9-triethylsilyloxy-5-oxatricyclo[8.3.1.03,7]tetradec-10-ene-2,4-dione
CID 11028337

Frequently Asked Questions

What is the IUPAC name of (3S,6S,7R,9R,12S)-6-but-3-enyl-3,12-dihydroxy-7,11,14,14-tetramethyl-9-triethylsilyloxy-5-oxatricyclo[8.3.1.03,7]tetradec-10-ene-2,4-dione?
The IUPAC name of (3S,6S,7R,9R,12S)-6-but-3-enyl-3,12-dihydroxy-7,11,14,14-tetramethyl-9-triethylsilyloxy-5-oxatricyclo[8.3.1.03,7]tetradec-10-ene-2,4-dione (CID 10973042) is (3S,6S,7R,9R,12S)-6-but-3-enyl-3,12-dihydroxy-7,11,14,14-tetramethyl-9-triethylsilyloxy-5-oxatricyclo[8.3.1.03,7]tetradec-10-ene-2,4-dione.
What is the SMILES notation for (3S,6S,7R,9R,12S)-6-but-3-enyl-3,12-dihydroxy-7,11,14,14-tetramethyl-9-triethylsilyloxy-5-oxatricyclo[8.3.1.03,7]tetradec-10-ene-2,4-dione?
The canonical SMILES for (3S,6S,7R,9R,12S)-6-but-3-enyl-3,12-dihydroxy-7,11,14,14-tetramethyl-9-triethylsilyloxy-5-oxatricyclo[8.3.1.03,7]tetradec-10-ene-2,4-dione is C=CCC[C@@H]1OC(=O)[C@@]2(O)C(=O)C3C[C@H](O)C(C)=C([C@H](O[Si](CC)(CC)CC)C[C@]12C)C3(C)C.
What is the InChIKey of (3S,6S,7R,9R,12S)-6-but-3-enyl-3,12-dihydroxy-7,11,14,14-tetramethyl-9-triethylsilyloxy-5-oxatricyclo[8.3.1.03,7]tetradec-10-ene-2,4-dione?
The InChIKey is MSVJQDFJFGYWAM-KOJCCBIUSA-N. The full InChI is InChI=1S/C27H44O6Si/c1-9-13-14-21-26(8)16-20(33-34(10-2,11-3)12-4)22-17(5)19(28)15-18(25(22,6)7)23(29)27(26,31)24(30)32-21/h9,18-21,28,31H,1,10-16H2,2-8H3/t18?,19-,20+,21-,26+,27-/m0/s1.
What are the key properties of (3S,6S,7R,9R,12S)-6-but-3-enyl-3,12-dihydroxy-7,11,14,14-tetramethyl-9-triethylsilyloxy-5-oxatricyclo[8.3.1.03,7]tetradec-10-ene-2,4-dione?
(3S,6S,7R,9R,12S)-6-but-3-enyl-3,12-dihydroxy-7,11,14,14-tetramethyl-9-triethylsilyloxy-5-oxatricyclo[8.3.1.03,7]tetradec-10-ene-2,4-dione has a molecular weight of 492.73 g/mol, XLogP of 4.70, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,7R,9R,12S)-6-but-3-enyl-3,12-dihydroxy-7,11,14,14-tetramethyl-9-triethylsilyloxy-5-oxatricyclo[8.3.1.03,7]tetradec-10-ene-2,4-dione is sourced from PubChem (CID 10973042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).