(1S,3S,4S,6S,7R,8R,10Z,12S)-1,4,8-trimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradec-10-ene-6,8-diol

C20H34O2 — CID 90658403

IUPAC(1S,3S,4S,6S,7R,8R,10Z,12S)-1,4,8-trimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradec-10-ene-6,8-diol
SMILESCC(C)[C@@H]1CC[C@@]2(C)C[C@@H]3[C@H]([C@@H](O)C[C@@H]3C)[C@](C)(O)C/C=C/12
InChIInChI=1S/C20H34O2/c1-12(2)14-6-8-19(4)11-15-13(3)10-17(21)18(15)20(5,22)9-7-16(14)19/h7,12-15,17-18,21-22H,6,8-11H2,1-5H3/b16-7-/t13-,14-,15-,17-,18+,19-,20+/m0/s1
InChIKeyPAGWWOOUBKDVRF-KLAOOFIFSA-N
MW306.49 g/mol
LogP4.16
Rot. Bonds1

About (1S,3S,4S,6S,7R,8R,10Z,12S)-1,4,8-trimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradec-10-ene-6,8-diol

(1S,3S,4S,6S,7R,8R,10Z,12S)-1,4,8-trimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradec-10-ene-6,8-diol (PubChem CID 90658403) has the molecular formula C20H34O2 and a molecular weight of 306.49 g/mol. Its IUPAC name is (1S,3S,4S,6S,7R,8R,10Z,12S)-1,4,8-trimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradec-10-ene-6,8-diol.

Molecular Properties

Compound Name(1S,3S,4S,6S,7R,8R,10Z,12S)-1,4,8-trimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradec-10-ene-6,8-diol
PubChem CID90658403
Molecular FormulaC20H34O2
Molecular Weight306.49 g/mol
Exact Mass306.26
IUPAC Name(1S,3S,4S,6S,7R,8R,10Z,12S)-1,4,8-trimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradec-10-ene-6,8-diol
SMILESCC(C)[C@@H]1CC[C@@]2(C)C[C@@H]3[C@H]([C@@H](O)C[C@@H]3C)[C@](C)(O)C/C=C/12
InChIInChI=1S/C20H34O2/c1-12(2)14-6-8-19(4)11-15-13(3)10-17(21)18(15)20(5,22)9-7-16(14)19/h7,12-15,17-18,21-22H,6,8-11H2,1-5H3/b16-7-/t13-,14-,15-,17-,18+,19-,20+/m0/s1
InChIKeyPAGWWOOUBKDVRF-KLAOOFIFSA-N
XLogP4.16
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.49
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,3S,4S,6S,7R,8R,10Z,12S)-1,4,8-trimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradec-10-ene-6,8-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,4S,6S,7R,8R,10Z,12S)-1,4,8-trimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradec-10-ene-6,8-diol?
The IUPAC name of (1S,3S,4S,6S,7R,8R,10Z,12S)-1,4,8-trimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradec-10-ene-6,8-diol (CID 90658403) is (1S,3S,4S,6S,7R,8R,10Z,12S)-1,4,8-trimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradec-10-ene-6,8-diol.
What is the SMILES notation for (1S,3S,4S,6S,7R,8R,10Z,12S)-1,4,8-trimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradec-10-ene-6,8-diol?
The canonical SMILES for (1S,3S,4S,6S,7R,8R,10Z,12S)-1,4,8-trimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradec-10-ene-6,8-diol is CC(C)[C@@H]1CC[C@@]2(C)C[C@@H]3[C@H]([C@@H](O)C[C@@H]3C)[C@](C)(O)C/C=C/12.
What is the InChIKey of (1S,3S,4S,6S,7R,8R,10Z,12S)-1,4,8-trimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradec-10-ene-6,8-diol?
The InChIKey is PAGWWOOUBKDVRF-KLAOOFIFSA-N. The full InChI is InChI=1S/C20H34O2/c1-12(2)14-6-8-19(4)11-15-13(3)10-17(21)18(15)20(5,22)9-7-16(14)19/h7,12-15,17-18,21-22H,6,8-11H2,1-5H3/b16-7-/t13-,14-,15-,17-,18+,19-,20+/m0/s1.
What are the key properties of (1S,3S,4S,6S,7R,8R,10Z,12S)-1,4,8-trimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradec-10-ene-6,8-diol?
(1S,3S,4S,6S,7R,8R,10Z,12S)-1,4,8-trimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradec-10-ene-6,8-diol has a molecular weight of 306.49 g/mol, XLogP of 4.16, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4S,6S,7R,8R,10Z,12S)-1,4,8-trimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradec-10-ene-6,8-diol is sourced from PubChem (CID 90658403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).