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

C20H34O3 — CID 86289559

IUPAC(1S,3S,4S,6S,7R,8R,10Z,12S)-4-(hydroxymethyl)-1,8-dimethyl-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](CO)C[C@H](O)[C@@H]3[C@](C)(O)C/C=C/12
InChIInChI=1S/C20H34O3/c1-12(2)14-5-7-19(3)10-15-13(11-21)9-17(22)18(15)20(4,23)8-6-16(14)19/h6,12-15,17-18,21-23H,5,7-11H2,1-4H3/b16-6-/t13-,14+,15+,17+,18-,19+,20-/m1/s1
InChIKeyMSKFOQCDNOFJAT-CPIYLCBRSA-N
MW322.49 g/mol
LogP3.14
Rot. Bonds2

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

(1S,3S,4S,6S,7R,8R,10Z,12S)-4-(hydroxymethyl)-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradec-10-ene-6,8-diol (PubChem CID 86289559) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is (1S,3S,4S,6S,7R,8R,10Z,12S)-4-(hydroxymethyl)-1,8-dimethyl-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)-4-(hydroxymethyl)-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradec-10-ene-6,8-diol
PubChem CID86289559
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name(1S,3S,4S,6S,7R,8R,10Z,12S)-4-(hydroxymethyl)-1,8-dimethyl-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](CO)C[C@H](O)[C@@H]3[C@](C)(O)C/C=C/12
InChIInChI=1S/C20H34O3/c1-12(2)14-5-7-19(3)10-15-13(11-21)9-17(22)18(15)20(4,23)8-6-16(14)19/h6,12-15,17-18,21-23H,5,7-11H2,1-4H3/b16-6-/t13-,14+,15+,17+,18-,19+,20-/m1/s1
InChIKeyMSKFOQCDNOFJAT-CPIYLCBRSA-N
XLogP3.14
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,3S,4S,6S,7R,8R,10Z,12S)-4-(hydroxymethyl)-1,8-dimethyl-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)-4-(hydroxymethyl)-1,8-dimethyl-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)-4-(hydroxymethyl)-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradec-10-ene-6,8-diol (CID 86289559) is (1S,3S,4S,6S,7R,8R,10Z,12S)-4-(hydroxymethyl)-1,8-dimethyl-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)-4-(hydroxymethyl)-1,8-dimethyl-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)-4-(hydroxymethyl)-1,8-dimethyl-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](CO)C[C@H](O)[C@@H]3[C@](C)(O)C/C=C/12.
What is the InChIKey of (1S,3S,4S,6S,7R,8R,10Z,12S)-4-(hydroxymethyl)-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradec-10-ene-6,8-diol?
The InChIKey is MSKFOQCDNOFJAT-CPIYLCBRSA-N. The full InChI is InChI=1S/C20H34O3/c1-12(2)14-5-7-19(3)10-15-13(11-21)9-17(22)18(15)20(4,23)8-6-16(14)19/h6,12-15,17-18,21-23H,5,7-11H2,1-4H3/b16-6-/t13-,14+,15+,17+,18-,19+,20-/m1/s1.
What are the key properties of (1S,3S,4S,6S,7R,8R,10Z,12S)-4-(hydroxymethyl)-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradec-10-ene-6,8-diol?
(1S,3S,4S,6S,7R,8R,10Z,12S)-4-(hydroxymethyl)-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradec-10-ene-6,8-diol has a molecular weight of 322.49 g/mol, XLogP of 3.14, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,4S,6S,7R,8R,10Z,12S)-4-(hydroxymethyl)-1,8-dimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradec-10-ene-6,8-diol is sourced from PubChem (CID 86289559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).