(1S,2R,3S,7R,8R,11S,12R,14R,15R,17S)-12,14,15-trihydroxy-4,8,11,15-tetramethyl-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-4-en-6-one

C20H30O6 — CID 15922615

IUPAC(1S,2R,3S,7R,8R,11S,12R,14R,15R,17S)-12,14,15-trihydroxy-4,8,11,15-tetramethyl-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-4-en-6-one
SMILESCC1=CC(=O)[C@H]2[C@H]3[C@@H]1[C@@H]1C[C@@](C)(O)[C@H](O)C[C@@H](O)[C@](C)(OC[C@@H]2C)[C@H]3O1
InChIInChI=1S/C20H30O6/c1-9-5-11(21)15-10(2)8-25-20(4)14(23)6-13(22)19(3,24)7-12-16(9)17(15)18(20)26-12/h5,10,12-18,22-24H,6-8H2,1-4H3/t10-,12-,13+,14+,15-,16-,17-,18-,19+,20-/m0/s1
InChIKeyXIBRAFVSCLBFNY-BMAVYVFVSA-N
MW366.45 g/mol
LogP0.82
Rot. Bonds

About (1S,2R,3S,7R,8R,11S,12R,14R,15R,17S)-12,14,15-trihydroxy-4,8,11,15-tetramethyl-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-4-en-6-one

(1S,2R,3S,7R,8R,11S,12R,14R,15R,17S)-12,14,15-trihydroxy-4,8,11,15-tetramethyl-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-4-en-6-one (PubChem CID 15922615) has the molecular formula C20H30O6 and a molecular weight of 366.45 g/mol. Its IUPAC name is (1S,2R,3S,7R,8R,11S,12R,14R,15R,17S)-12,14,15-trihydroxy-4,8,11,15-tetramethyl-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-4-en-6-one.

Molecular Properties

Compound Name(1S,2R,3S,7R,8R,11S,12R,14R,15R,17S)-12,14,15-trihydroxy-4,8,11,15-tetramethyl-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-4-en-6-one
PubChem CID15922615
Molecular FormulaC20H30O6
Molecular Weight366.45 g/mol
Exact Mass366.20
IUPAC Name(1S,2R,3S,7R,8R,11S,12R,14R,15R,17S)-12,14,15-trihydroxy-4,8,11,15-tetramethyl-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-4-en-6-one
SMILESCC1=CC(=O)[C@H]2[C@H]3[C@@H]1[C@@H]1C[C@@](C)(O)[C@H](O)C[C@@H](O)[C@](C)(OC[C@@H]2C)[C@H]3O1
InChIInChI=1S/C20H30O6/c1-9-5-11(21)15-10(2)8-25-20(4)14(23)6-13(22)19(3,24)7-12-16(9)17(15)18(20)26-12/h5,10,12-18,22-24H,6-8H2,1-4H3/t10-,12-,13+,14+,15-,16-,17-,18-,19+,20-/m0/s1
InChIKeyXIBRAFVSCLBFNY-BMAVYVFVSA-N
XLogP0.82
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1S,2R,3S,7R,8R,11S,12R,14R,15R,17S)-12,14,15-trihydroxy-4,8,11,15-tetramethyl-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-4-en-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,7R,8R,11S,12R,14R,15R,17S)-12,14,15-trihydroxy-4,8,11,15-tetramethyl-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-4-en-6-one?
The IUPAC name of (1S,2R,3S,7R,8R,11S,12R,14R,15R,17S)-12,14,15-trihydroxy-4,8,11,15-tetramethyl-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-4-en-6-one (CID 15922615) is (1S,2R,3S,7R,8R,11S,12R,14R,15R,17S)-12,14,15-trihydroxy-4,8,11,15-tetramethyl-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-4-en-6-one.
What is the SMILES notation for (1S,2R,3S,7R,8R,11S,12R,14R,15R,17S)-12,14,15-trihydroxy-4,8,11,15-tetramethyl-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-4-en-6-one?
The canonical SMILES for (1S,2R,3S,7R,8R,11S,12R,14R,15R,17S)-12,14,15-trihydroxy-4,8,11,15-tetramethyl-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-4-en-6-one is CC1=CC(=O)[C@H]2[C@H]3[C@@H]1[C@@H]1C[C@@](C)(O)[C@H](O)C[C@@H](O)[C@](C)(OC[C@@H]2C)[C@H]3O1.
What is the InChIKey of (1S,2R,3S,7R,8R,11S,12R,14R,15R,17S)-12,14,15-trihydroxy-4,8,11,15-tetramethyl-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-4-en-6-one?
The InChIKey is XIBRAFVSCLBFNY-BMAVYVFVSA-N. The full InChI is InChI=1S/C20H30O6/c1-9-5-11(21)15-10(2)8-25-20(4)14(23)6-13(22)19(3,24)7-12-16(9)17(15)18(20)26-12/h5,10,12-18,22-24H,6-8H2,1-4H3/t10-,12-,13+,14+,15-,16-,17-,18-,19+,20-/m0/s1.
What are the key properties of (1S,2R,3S,7R,8R,11S,12R,14R,15R,17S)-12,14,15-trihydroxy-4,8,11,15-tetramethyl-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-4-en-6-one?
(1S,2R,3S,7R,8R,11S,12R,14R,15R,17S)-12,14,15-trihydroxy-4,8,11,15-tetramethyl-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-4-en-6-one has a molecular weight of 366.45 g/mol, XLogP of 0.82, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,7R,8R,11S,12R,14R,15R,17S)-12,14,15-trihydroxy-4,8,11,15-tetramethyl-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-4-en-6-one is sourced from PubChem (CID 15922615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).