(1S,2S,4S,5S,9R,10S,13S)-5-(hydroxymethyl)-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-2-ol

C20H32O2 — CID 162937376

IUPAC(1S,2S,4S,5S,9R,10S,13S)-5-(hydroxymethyl)-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-2-ol
SMILESC[C@@]12C=C[C@]3(C1)[C@@H](O)C[C@@H]1[C@@](C)(CO)CCC[C@@]1(C)[C@@H]3CC2
InChIInChI=1S/C20H32O2/c1-17-8-5-14-19(3)7-4-6-18(2,13-21)15(19)11-16(22)20(14,12-17)10-9-17/h9-10,14-16,21-22H,4-8,11-13H2,1-3H3/t14-,15+,16-,17+,18+,19-,20+/m0/s1
InChIKeyJKJYSQIOZWPLOF-XUBFPOGISA-N
MW304.47 g/mol
LogP3.92
Rot. Bonds1

About (1S,2S,4S,5S,9R,10S,13S)-5-(hydroxymethyl)-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-2-ol

(1S,2S,4S,5S,9R,10S,13S)-5-(hydroxymethyl)-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-2-ol (PubChem CID 162937376) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (1S,2S,4S,5S,9R,10S,13S)-5-(hydroxymethyl)-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-2-ol.

Molecular Properties

Compound Name(1S,2S,4S,5S,9R,10S,13S)-5-(hydroxymethyl)-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-2-ol
PubChem CID162937376
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(1S,2S,4S,5S,9R,10S,13S)-5-(hydroxymethyl)-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-2-ol
SMILESC[C@@]12C=C[C@]3(C1)[C@@H](O)C[C@@H]1[C@@](C)(CO)CCC[C@@]1(C)[C@@H]3CC2
InChIInChI=1S/C20H32O2/c1-17-8-5-14-19(3)7-4-6-18(2,13-21)15(19)11-16(22)20(14,12-17)10-9-17/h9-10,14-16,21-22H,4-8,11-13H2,1-3H3/t14-,15+,16-,17+,18+,19-,20+/m0/s1
InChIKeyJKJYSQIOZWPLOF-XUBFPOGISA-N
XLogP3.92
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.47
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,2S,4S,5S,9R,10S,13S)-5-(hydroxymethyl)-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-2-ol with MolForge

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Related Compounds

[(1R,5R,9S,13S)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]methanol
CID 23872146
(1S,2S,4S,5S,9R,10S,13R)-2-hydroxy-5-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-14-carbaldehyde
CID 163009393
(1S,4S,5S,9S,10R,12S,13S)-5-(hydroxymethyl)-5,9,13-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecan-13-ol
CID 163032303
(1R,2S,4S,5S,9R,10S,13R,15S)-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-2,15-diol
CID 101306818
2-hydroxy-5-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-14-one
CID 162846451
2,12,16-trihydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
CID 14563761
[(1S,4R,9R,10S,13S)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methanol
CID 123238971
(4aR,4bS,8S,8aR)-10-hydroxy-8-(hydroxymethyl)-4b,8-dimethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one
CID 121005456
1,5-bis(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 78072368
(1S,4R,5R,9R,10R,13R)-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid
CID 102163748
(1R,4S,5R,9S,10S,13S)-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5-carboxylic acid
CID 21122835
[(4bR)-8a-ethyl-1,4a,7,7-tetramethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthren-1-yl]methanol
CID 163805521

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,5S,9R,10S,13S)-5-(hydroxymethyl)-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-2-ol?
The IUPAC name of (1S,2S,4S,5S,9R,10S,13S)-5-(hydroxymethyl)-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-2-ol (CID 162937376) is (1S,2S,4S,5S,9R,10S,13S)-5-(hydroxymethyl)-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-2-ol.
What is the SMILES notation for (1S,2S,4S,5S,9R,10S,13S)-5-(hydroxymethyl)-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-2-ol?
The canonical SMILES for (1S,2S,4S,5S,9R,10S,13S)-5-(hydroxymethyl)-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-2-ol is C[C@@]12C=C[C@]3(C1)[C@@H](O)C[C@@H]1[C@@](C)(CO)CCC[C@@]1(C)[C@@H]3CC2.
What is the InChIKey of (1S,2S,4S,5S,9R,10S,13S)-5-(hydroxymethyl)-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-2-ol?
The InChIKey is JKJYSQIOZWPLOF-XUBFPOGISA-N. The full InChI is InChI=1S/C20H32O2/c1-17-8-5-14-19(3)7-4-6-18(2,13-21)15(19)11-16(22)20(14,12-17)10-9-17/h9-10,14-16,21-22H,4-8,11-13H2,1-3H3/t14-,15+,16-,17+,18+,19-,20+/m0/s1.
What are the key properties of (1S,2S,4S,5S,9R,10S,13S)-5-(hydroxymethyl)-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-2-ol?
(1S,2S,4S,5S,9R,10S,13S)-5-(hydroxymethyl)-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-2-ol has a molecular weight of 304.47 g/mol, XLogP of 3.92, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,5S,9R,10S,13S)-5-(hydroxymethyl)-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-2-ol is sourced from PubChem (CID 162937376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).