(1S,5S,8Z,11S,14S)-8-(hydroxymethyl)-14,15,15-trimethyl-4-methylidenebicyclo[9.3.1]pentadec-8-ene-5,14-diol

C20H34O3 — CID 102031323

IUPAC(1S,5S,8Z,11S,14S)-8-(hydroxymethyl)-14,15,15-trimethyl-4-methylidenebicyclo[9.3.1]pentadec-8-ene-5,14-diol
SMILESC=C1CC[C@H]2C(C)(C)[C@H](C/C=C(\CO)CC[C@@H]1O)CC[C@]2(C)O
InChIInChI=1S/C20H34O3/c1-14-5-10-18-19(2,3)16(11-12-20(18,4)23)8-6-15(13-21)7-9-17(14)22/h6,16-18,21-23H,1,5,7-13H2,2-4H3/b15-6-/t16-,17+,18+,20+/m1/s1
InChIKeyAYCZTNTTWJFUGW-HMSPIACESA-N
MW322.49 g/mol
LogP3.59
Rot. Bonds1

About (1S,5S,8Z,11S,14S)-8-(hydroxymethyl)-14,15,15-trimethyl-4-methylidenebicyclo[9.3.1]pentadec-8-ene-5,14-diol

(1S,5S,8Z,11S,14S)-8-(hydroxymethyl)-14,15,15-trimethyl-4-methylidenebicyclo[9.3.1]pentadec-8-ene-5,14-diol (PubChem CID 102031323) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is (1S,5S,8Z,11S,14S)-8-(hydroxymethyl)-14,15,15-trimethyl-4-methylidenebicyclo[9.3.1]pentadec-8-ene-5,14-diol.

Molecular Properties

Compound Name(1S,5S,8Z,11S,14S)-8-(hydroxymethyl)-14,15,15-trimethyl-4-methylidenebicyclo[9.3.1]pentadec-8-ene-5,14-diol
PubChem CID102031323
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name(1S,5S,8Z,11S,14S)-8-(hydroxymethyl)-14,15,15-trimethyl-4-methylidenebicyclo[9.3.1]pentadec-8-ene-5,14-diol
SMILESC=C1CC[C@H]2C(C)(C)[C@H](C/C=C(\CO)CC[C@@H]1O)CC[C@]2(C)O
InChIInChI=1S/C20H34O3/c1-14-5-10-18-19(2,3)16(11-12-20(18,4)23)8-6-15(13-21)7-9-17(14)22/h6,16-18,21-23H,1,5,7-13H2,2-4H3/b15-6-/t16-,17+,18+,20+/m1/s1
InChIKeyAYCZTNTTWJFUGW-HMSPIACESA-N
XLogP3.59
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 53.59
H-Bond Donors ≤ 53
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,8Z,11S,14S)-8-(hydroxymethyl)-14,15,15-trimethyl-4-methylidenebicyclo[9.3.1]pentadec-8-ene-5,14-diol?
The IUPAC name of (1S,5S,8Z,11S,14S)-8-(hydroxymethyl)-14,15,15-trimethyl-4-methylidenebicyclo[9.3.1]pentadec-8-ene-5,14-diol (CID 102031323) is (1S,5S,8Z,11S,14S)-8-(hydroxymethyl)-14,15,15-trimethyl-4-methylidenebicyclo[9.3.1]pentadec-8-ene-5,14-diol.
What is the SMILES notation for (1S,5S,8Z,11S,14S)-8-(hydroxymethyl)-14,15,15-trimethyl-4-methylidenebicyclo[9.3.1]pentadec-8-ene-5,14-diol?
The canonical SMILES for (1S,5S,8Z,11S,14S)-8-(hydroxymethyl)-14,15,15-trimethyl-4-methylidenebicyclo[9.3.1]pentadec-8-ene-5,14-diol is C=C1CC[C@H]2C(C)(C)[C@H](C/C=C(\CO)CC[C@@H]1O)CC[C@]2(C)O.
What is the InChIKey of (1S,5S,8Z,11S,14S)-8-(hydroxymethyl)-14,15,15-trimethyl-4-methylidenebicyclo[9.3.1]pentadec-8-ene-5,14-diol?
The InChIKey is AYCZTNTTWJFUGW-HMSPIACESA-N. The full InChI is InChI=1S/C20H34O3/c1-14-5-10-18-19(2,3)16(11-12-20(18,4)23)8-6-15(13-21)7-9-17(14)22/h6,16-18,21-23H,1,5,7-13H2,2-4H3/b15-6-/t16-,17+,18+,20+/m1/s1.
What are the key properties of (1S,5S,8Z,11S,14S)-8-(hydroxymethyl)-14,15,15-trimethyl-4-methylidenebicyclo[9.3.1]pentadec-8-ene-5,14-diol?
(1S,5S,8Z,11S,14S)-8-(hydroxymethyl)-14,15,15-trimethyl-4-methylidenebicyclo[9.3.1]pentadec-8-ene-5,14-diol has a molecular weight of 322.49 g/mol, XLogP of 3.59, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,8Z,11S,14S)-8-(hydroxymethyl)-14,15,15-trimethyl-4-methylidenebicyclo[9.3.1]pentadec-8-ene-5,14-diol is sourced from PubChem (CID 102031323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).