(1S,4S,5S,9S,10R,12S,13S)-5-(hydroxymethyl)-5,9,13-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecan-13-ol

C20H34O2 — CID 163032303

IUPAC(1S,4S,5S,9S,10R,12S,13S)-5-(hydroxymethyl)-5,9,13-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecan-13-ol
SMILESC[C@]1(CO)CCC[C@]2(C)[C@@H]1CC[C@@]13CC[C@@H](C[C@H]12)[C@@](C)(O)C3
InChIInChI=1S/C20H34O2/c1-17(13-21)7-4-8-18(2)15(17)6-10-20-9-5-14(11-16(18)20)19(3,22)12-20/h14-16,21-22H,4-13H2,1-3H3/t14-,15+,16-,17+,18+,19-,20+/m0/s1
InChIKeyHFLHGNCIJOHMBM-XUBFPOGISA-N
MW306.49 g/mol
LogP4.14
Rot. Bonds1

About (1S,4S,5S,9S,10R,12S,13S)-5-(hydroxymethyl)-5,9,13-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecan-13-ol

(1S,4S,5S,9S,10R,12S,13S)-5-(hydroxymethyl)-5,9,13-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecan-13-ol (PubChem CID 163032303) has the molecular formula C20H34O2 and a molecular weight of 306.49 g/mol. Its IUPAC name is (1S,4S,5S,9S,10R,12S,13S)-5-(hydroxymethyl)-5,9,13-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecan-13-ol.

Molecular Properties

Compound Name(1S,4S,5S,9S,10R,12S,13S)-5-(hydroxymethyl)-5,9,13-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecan-13-ol
PubChem CID163032303
Molecular FormulaC20H34O2
Molecular Weight306.49 g/mol
Exact Mass306.26
IUPAC Name(1S,4S,5S,9S,10R,12S,13S)-5-(hydroxymethyl)-5,9,13-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecan-13-ol
SMILESC[C@]1(CO)CCC[C@]2(C)[C@@H]1CC[C@@]13CC[C@@H](C[C@H]12)[C@@](C)(O)C3
InChIInChI=1S/C20H34O2/c1-17(13-21)7-4-8-18(2)15(17)6-10-20-9-5-14(11-16(18)20)19(3,22)12-20/h14-16,21-22H,4-13H2,1-3H3/t14-,15+,16-,17+,18+,19-,20+/m0/s1
InChIKeyHFLHGNCIJOHMBM-XUBFPOGISA-N
XLogP4.14
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 ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (1S,4S,5S,9S,10R,12S,13S)-5-(hydroxymethyl)-5,9,13-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecan-13-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1S,4R,9R,10S,13S)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methanol
CID 123238971
1,5-bis(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 78072368
(1R,4S,5R,9S,10S,13S)-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-13-ol
CID 162948047
[(1R,5R,9S,13S)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]methanol
CID 23872146
(1S,4R,9S,10S,13R,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecan-14-ol
CID 162952057
(1R,4S,9S,10S,13S,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecan-14-ol
CID 22295571
(1R,4aS,4bR,7R,8aR,10aR)-7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthren-8a-ol
CID 22213506
[(4bR)-8a-ethyl-1,4a,7,7-tetramethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthren-1-yl]methanol
CID 163805521
13-(hydroxymethyl)-5,9-dimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylic acid
CID 75221052
(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
(4R,9R,10R,14S)-14-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-14-ol
CID 5318783
[(4S,10R)-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methanol
CID 59284389

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5S,9S,10R,12S,13S)-5-(hydroxymethyl)-5,9,13-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecan-13-ol?
The IUPAC name of (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) is (1S,4S,5S,9S,10R,12S,13S)-5-(hydroxymethyl)-5,9,13-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecan-13-ol.
What is the SMILES notation for (1S,4S,5S,9S,10R,12S,13S)-5-(hydroxymethyl)-5,9,13-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecan-13-ol?
The canonical SMILES for (1S,4S,5S,9S,10R,12S,13S)-5-(hydroxymethyl)-5,9,13-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecan-13-ol is C[C@]1(CO)CCC[C@]2(C)[C@@H]1CC[C@@]13CC[C@@H](C[C@H]12)[C@@](C)(O)C3.
What is the InChIKey of (1S,4S,5S,9S,10R,12S,13S)-5-(hydroxymethyl)-5,9,13-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecan-13-ol?
The InChIKey is HFLHGNCIJOHMBM-XUBFPOGISA-N. The full InChI is InChI=1S/C20H34O2/c1-17(13-21)7-4-8-18(2)15(17)6-10-20-9-5-14(11-16(18)20)19(3,22)12-20/h14-16,21-22H,4-13H2,1-3H3/t14-,15+,16-,17+,18+,19-,20+/m0/s1.
What are the key properties of (1S,4S,5S,9S,10R,12S,13S)-5-(hydroxymethyl)-5,9,13-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecan-13-ol?
(1S,4S,5S,9S,10R,12S,13S)-5-(hydroxymethyl)-5,9,13-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecan-13-ol has a molecular weight of 306.49 g/mol, XLogP of 4.14, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5S,9S,10R,12S,13S)-5-(hydroxymethyl)-5,9,13-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecan-13-ol is sourced from PubChem (CID 163032303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).