(1S,4R,9S,10R,13R,14S)-13,14-dihydroxy-14-(hydroxymethyl)-9-methyltetracyclo[11.2.1.01,10.04,9]hexadec-7-en-6-one

C18H26O4 — CID 122180237

IUPAC(1S,4R,9S,10R,13R,14S)-13,14-dihydroxy-14-(hydroxymethyl)-9-methyltetracyclo[11.2.1.01,10.04,9]hexadec-7-en-6-one
SMILESC[C@@]12C=CC(=O)C[C@H]1CC[C@]13C[C@](O)(CO)[C@@](O)(CC[C@H]12)C3
InChIInChI=1S/C18H26O4/c1-15-5-3-13(20)8-12(15)2-6-16-9-17(21,7-4-14(15)16)18(22,10-16)11-19/h3,5,12,14,19,21-22H,2,4,6-11H2,1H3/t12-,14+,15-,16+,17-,18+/m1/s1
InChIKeyXWOCMLGYYIIDPY-WLZXLALPSA-N
MW306.40 g/mol
LogP1.58
Rot. Bonds1

About (1S,4R,9S,10R,13R,14S)-13,14-dihydroxy-14-(hydroxymethyl)-9-methyltetracyclo[11.2.1.01,10.04,9]hexadec-7-en-6-one

(1S,4R,9S,10R,13R,14S)-13,14-dihydroxy-14-(hydroxymethyl)-9-methyltetracyclo[11.2.1.01,10.04,9]hexadec-7-en-6-one (PubChem CID 122180237) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is (1S,4R,9S,10R,13R,14S)-13,14-dihydroxy-14-(hydroxymethyl)-9-methyltetracyclo[11.2.1.01,10.04,9]hexadec-7-en-6-one.

Molecular Properties

Compound Name(1S,4R,9S,10R,13R,14S)-13,14-dihydroxy-14-(hydroxymethyl)-9-methyltetracyclo[11.2.1.01,10.04,9]hexadec-7-en-6-one
PubChem CID122180237
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Name(1S,4R,9S,10R,13R,14S)-13,14-dihydroxy-14-(hydroxymethyl)-9-methyltetracyclo[11.2.1.01,10.04,9]hexadec-7-en-6-one
SMILESC[C@@]12C=CC(=O)C[C@H]1CC[C@]13C[C@](O)(CO)[C@@](O)(CC[C@H]12)C3
InChIInChI=1S/C18H26O4/c1-15-5-3-13(20)8-12(15)2-6-16-9-17(21,7-4-14(15)16)18(22,10-16)11-19/h3,5,12,14,19,21-22H,2,4,6-11H2,1H3/t12-,14+,15-,16+,17-,18+/m1/s1
InChIKeyXWOCMLGYYIIDPY-WLZXLALPSA-N
XLogP1.58
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (1S,4R,9S,10R,13R,14S)-13,14-dihydroxy-14-(hydroxymethyl)-9-methyltetracyclo[11.2.1.01,10.04,9]hexadec-7-en-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,9S,10R,13R,14S)-13,14-dihydroxy-14-(hydroxymethyl)-9-methyltetracyclo[11.2.1.01,10.04,9]hexadec-7-en-6-one?
The IUPAC name of (1S,4R,9S,10R,13R,14S)-13,14-dihydroxy-14-(hydroxymethyl)-9-methyltetracyclo[11.2.1.01,10.04,9]hexadec-7-en-6-one (CID 122180237) is (1S,4R,9S,10R,13R,14S)-13,14-dihydroxy-14-(hydroxymethyl)-9-methyltetracyclo[11.2.1.01,10.04,9]hexadec-7-en-6-one.
What is the SMILES notation for (1S,4R,9S,10R,13R,14S)-13,14-dihydroxy-14-(hydroxymethyl)-9-methyltetracyclo[11.2.1.01,10.04,9]hexadec-7-en-6-one?
The canonical SMILES for (1S,4R,9S,10R,13R,14S)-13,14-dihydroxy-14-(hydroxymethyl)-9-methyltetracyclo[11.2.1.01,10.04,9]hexadec-7-en-6-one is C[C@@]12C=CC(=O)C[C@H]1CC[C@]13C[C@](O)(CO)[C@@](O)(CC[C@H]12)C3.
What is the InChIKey of (1S,4R,9S,10R,13R,14S)-13,14-dihydroxy-14-(hydroxymethyl)-9-methyltetracyclo[11.2.1.01,10.04,9]hexadec-7-en-6-one?
The InChIKey is XWOCMLGYYIIDPY-WLZXLALPSA-N. The full InChI is InChI=1S/C18H26O4/c1-15-5-3-13(20)8-12(15)2-6-16-9-17(21,7-4-14(15)16)18(22,10-16)11-19/h3,5,12,14,19,21-22H,2,4,6-11H2,1H3/t12-,14+,15-,16+,17-,18+/m1/s1.
What are the key properties of (1S,4R,9S,10R,13R,14S)-13,14-dihydroxy-14-(hydroxymethyl)-9-methyltetracyclo[11.2.1.01,10.04,9]hexadec-7-en-6-one?
(1S,4R,9S,10R,13R,14S)-13,14-dihydroxy-14-(hydroxymethyl)-9-methyltetracyclo[11.2.1.01,10.04,9]hexadec-7-en-6-one has a molecular weight of 306.40 g/mol, XLogP of 1.58, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,9S,10R,13R,14S)-13,14-dihydroxy-14-(hydroxymethyl)-9-methyltetracyclo[11.2.1.01,10.04,9]hexadec-7-en-6-one is sourced from PubChem (CID 122180237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).