(1S,5S,9R,11S)-13-hydroxy-4,11-dimethyl-8-methylidene-14-propan-2-yl-15-oxatetracyclo[7.5.1.01,11.05,9]pentadeca-3,13-dien-12-one

C20H26O3 — CID 164675722

IUPAC(1S,5S,9R,11S)-13-hydroxy-4,11-dimethyl-8-methylidene-14-propan-2-yl-15-oxatetracyclo[7.5.1.01,11.05,9]pentadeca-3,13-dien-12-one
SMILESC=C1CC[C@H]2C(C)=CC[C@@]34O[C@@]12C[C@]3(C)C(=O)C(O)=C4C(C)C
InChIInChI=1S/C20H26O3/c1-11(2)15-16(21)17(22)18(5)10-19-13(4)6-7-14(19)12(3)8-9-20(15,18)23-19/h8,11,14,21H,4,6-7,9-10H2,1-3,5H3/t14-,18+,19-,20-/m0/s1
InChIKeyGWSLCBQRIIGREP-WBCYEJBOSA-N
MW314.43 g/mol
LogP4.26
Rot. Bonds1

About (1S,5S,9R,11S)-13-hydroxy-4,11-dimethyl-8-methylidene-14-propan-2-yl-15-oxatetracyclo[7.5.1.01,11.05,9]pentadeca-3,13-dien-12-one

(1S,5S,9R,11S)-13-hydroxy-4,11-dimethyl-8-methylidene-14-propan-2-yl-15-oxatetracyclo[7.5.1.01,11.05,9]pentadeca-3,13-dien-12-one (PubChem CID 164675722) has the molecular formula C20H26O3 and a molecular weight of 314.43 g/mol. Its IUPAC name is (1S,5S,9R,11S)-13-hydroxy-4,11-dimethyl-8-methylidene-14-propan-2-yl-15-oxatetracyclo[7.5.1.01,11.05,9]pentadeca-3,13-dien-12-one.

Molecular Properties

Compound Name(1S,5S,9R,11S)-13-hydroxy-4,11-dimethyl-8-methylidene-14-propan-2-yl-15-oxatetracyclo[7.5.1.01,11.05,9]pentadeca-3,13-dien-12-one
PubChem CID164675722
Molecular FormulaC20H26O3
Molecular Weight314.43 g/mol
Exact Mass314.19
IUPAC Name(1S,5S,9R,11S)-13-hydroxy-4,11-dimethyl-8-methylidene-14-propan-2-yl-15-oxatetracyclo[7.5.1.01,11.05,9]pentadeca-3,13-dien-12-one
SMILESC=C1CC[C@H]2C(C)=CC[C@@]34O[C@@]12C[C@]3(C)C(=O)C(O)=C4C(C)C
InChIInChI=1S/C20H26O3/c1-11(2)15-16(21)17(22)18(5)10-19-13(4)6-7-14(19)12(3)8-9-20(15,18)23-19/h8,11,14,21H,4,6-7,9-10H2,1-3,5H3/t14-,18+,19-,20-/m0/s1
InChIKeyGWSLCBQRIIGREP-WBCYEJBOSA-N
XLogP4.26
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,5S,9R,11S)-13-hydroxy-4,11-dimethyl-8-methylidene-14-propan-2-yl-15-oxatetracyclo[7.5.1.01,11.05,9]pentadeca-3,13-dien-12-one?
The IUPAC name of (1S,5S,9R,11S)-13-hydroxy-4,11-dimethyl-8-methylidene-14-propan-2-yl-15-oxatetracyclo[7.5.1.01,11.05,9]pentadeca-3,13-dien-12-one (CID 164675722) is (1S,5S,9R,11S)-13-hydroxy-4,11-dimethyl-8-methylidene-14-propan-2-yl-15-oxatetracyclo[7.5.1.01,11.05,9]pentadeca-3,13-dien-12-one.
What is the SMILES notation for (1S,5S,9R,11S)-13-hydroxy-4,11-dimethyl-8-methylidene-14-propan-2-yl-15-oxatetracyclo[7.5.1.01,11.05,9]pentadeca-3,13-dien-12-one?
The canonical SMILES for (1S,5S,9R,11S)-13-hydroxy-4,11-dimethyl-8-methylidene-14-propan-2-yl-15-oxatetracyclo[7.5.1.01,11.05,9]pentadeca-3,13-dien-12-one is C=C1CC[C@H]2C(C)=CC[C@@]34O[C@@]12C[C@]3(C)C(=O)C(O)=C4C(C)C.
What is the InChIKey of (1S,5S,9R,11S)-13-hydroxy-4,11-dimethyl-8-methylidene-14-propan-2-yl-15-oxatetracyclo[7.5.1.01,11.05,9]pentadeca-3,13-dien-12-one?
The InChIKey is GWSLCBQRIIGREP-WBCYEJBOSA-N. The full InChI is InChI=1S/C20H26O3/c1-11(2)15-16(21)17(22)18(5)10-19-13(4)6-7-14(19)12(3)8-9-20(15,18)23-19/h8,11,14,21H,4,6-7,9-10H2,1-3,5H3/t14-,18+,19-,20-/m0/s1.
What are the key properties of (1S,5S,9R,11S)-13-hydroxy-4,11-dimethyl-8-methylidene-14-propan-2-yl-15-oxatetracyclo[7.5.1.01,11.05,9]pentadeca-3,13-dien-12-one?
(1S,5S,9R,11S)-13-hydroxy-4,11-dimethyl-8-methylidene-14-propan-2-yl-15-oxatetracyclo[7.5.1.01,11.05,9]pentadeca-3,13-dien-12-one has a molecular weight of 314.43 g/mol, XLogP of 4.26, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,9R,11S)-13-hydroxy-4,11-dimethyl-8-methylidene-14-propan-2-yl-15-oxatetracyclo[7.5.1.01,11.05,9]pentadeca-3,13-dien-12-one is sourced from PubChem (CID 164675722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).