(1S,5S,8R,9E,11S,14S)-8,14-dimethyl-4-methylidene-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadec-9-ene-5,8-diol

C20H34O3 — CID 12039041

IUPAC(1S,5S,8R,9E,11S,14S)-8,14-dimethyl-4-methylidene-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadec-9-ene-5,8-diol
SMILESC=C1CC[C@@H]2O[C@@]2(C)CC[C@@H](C(C)C)/C=C/[C@](C)(O)CC[C@@H]1O
InChIInChI=1S/C20H34O3/c1-14(2)16-8-11-19(4,22)12-10-17(21)15(3)6-7-18-20(5,23-18)13-9-16/h8,11,14,16-18,21-22H,3,6-7,9-10,12-13H2,1-2,4-5H3/b11-8+/t16-,17-,18-,19-,20-/m0/s1
InChIKeyDSDNGQDXKIINGX-ZQLLEETJSA-N
MW322.49 g/mol
LogP3.99
Rot. Bonds1

About (1S,5S,8R,9E,11S,14S)-8,14-dimethyl-4-methylidene-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadec-9-ene-5,8-diol

(1S,5S,8R,9E,11S,14S)-8,14-dimethyl-4-methylidene-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadec-9-ene-5,8-diol (PubChem CID 12039041) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is (1S,5S,8R,9E,11S,14S)-8,14-dimethyl-4-methylidene-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadec-9-ene-5,8-diol.

Molecular Properties

Compound Name(1S,5S,8R,9E,11S,14S)-8,14-dimethyl-4-methylidene-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadec-9-ene-5,8-diol
PubChem CID12039041
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name(1S,5S,8R,9E,11S,14S)-8,14-dimethyl-4-methylidene-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadec-9-ene-5,8-diol
SMILESC=C1CC[C@@H]2O[C@@]2(C)CC[C@@H](C(C)C)/C=C/[C@](C)(O)CC[C@@H]1O
InChIInChI=1S/C20H34O3/c1-14(2)16-8-11-19(4,22)12-10-17(21)15(3)6-7-18-20(5,23-18)13-9-16/h8,11,14,16-18,21-22H,3,6-7,9-10,12-13H2,1-2,4-5H3/b11-8+/t16-,17-,18-,19-,20-/m0/s1
InChIKeyDSDNGQDXKIINGX-ZQLLEETJSA-N
XLogP3.99
TPSA52.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,8R,9E,11S,14S)-8,14-dimethyl-4-methylidene-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadec-9-ene-5,8-diol?
The IUPAC name of (1S,5S,8R,9E,11S,14S)-8,14-dimethyl-4-methylidene-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadec-9-ene-5,8-diol (CID 12039041) is (1S,5S,8R,9E,11S,14S)-8,14-dimethyl-4-methylidene-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadec-9-ene-5,8-diol.
What is the SMILES notation for (1S,5S,8R,9E,11S,14S)-8,14-dimethyl-4-methylidene-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadec-9-ene-5,8-diol?
The canonical SMILES for (1S,5S,8R,9E,11S,14S)-8,14-dimethyl-4-methylidene-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadec-9-ene-5,8-diol is C=C1CC[C@@H]2O[C@@]2(C)CC[C@@H](C(C)C)/C=C/[C@](C)(O)CC[C@@H]1O.
What is the InChIKey of (1S,5S,8R,9E,11S,14S)-8,14-dimethyl-4-methylidene-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadec-9-ene-5,8-diol?
The InChIKey is DSDNGQDXKIINGX-ZQLLEETJSA-N. The full InChI is InChI=1S/C20H34O3/c1-14(2)16-8-11-19(4,22)12-10-17(21)15(3)6-7-18-20(5,23-18)13-9-16/h8,11,14,16-18,21-22H,3,6-7,9-10,12-13H2,1-2,4-5H3/b11-8+/t16-,17-,18-,19-,20-/m0/s1.
What are the key properties of (1S,5S,8R,9E,11S,14S)-8,14-dimethyl-4-methylidene-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadec-9-ene-5,8-diol?
(1S,5S,8R,9E,11S,14S)-8,14-dimethyl-4-methylidene-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadec-9-ene-5,8-diol has a molecular weight of 322.49 g/mol, XLogP of 3.99, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,8R,9E,11S,14S)-8,14-dimethyl-4-methylidene-11-propan-2-yl-15-oxabicyclo[12.1.0]pentadec-9-ene-5,8-diol is sourced from PubChem (CID 12039041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).