[(1S,4R,9R,10S,13S)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methanol

C20H34O — CID 123238971

IUPAC[(1S,4R,9R,10S,13S)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methanol
SMILESCC1(CO)CCC[C@@]2(C)[C@H]1CC[C@@]13CC[C@](C)(CC[C@@H]12)C3
InChIInChI=1S/C20H34O/c1-17-9-5-16-19(3)8-4-7-18(2,14-21)15(19)6-10-20(16,13-17)12-11-17/h15-16,21H,4-14H2,1-3H3/t15-,16+,17-,18?,19-,20-/m0/s1
InChIKeyRLWRLVVSEHTLRR-HAGSAPIOSA-N
MW290.49 g/mol
LogP5.17
Rot. Bonds1

About [(1S,4R,9R,10S,13S)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methanol

[(1S,4R,9R,10S,13S)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methanol (PubChem CID 123238971) has the molecular formula C20H34O and a molecular weight of 290.49 g/mol. Its IUPAC name is [(1S,4R,9R,10S,13S)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methanol.

Molecular Properties

Compound Name[(1S,4R,9R,10S,13S)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methanol
PubChem CID123238971
Molecular FormulaC20H34O
Molecular Weight290.49 g/mol
Exact Mass290.26
IUPAC Name[(1S,4R,9R,10S,13S)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methanol
SMILESCC1(CO)CCC[C@@]2(C)[C@H]1CC[C@@]13CC[C@](C)(CC[C@@H]12)C3
InChIInChI=1S/C20H34O/c1-17-9-5-16-19(3)8-4-7-18(2,14-21)15(19)6-10-20(16,13-17)12-11-17/h15-16,21H,4-14H2,1-3H3/t15-,16+,17-,18?,19-,20-/m0/s1
InChIKeyRLWRLVVSEHTLRR-HAGSAPIOSA-N
XLogP5.17
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.49
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze [(1S,4R,9R,10S,13S)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methanol with MolForge

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Related Compounds

2-oxo-2-[[(1S,5R,9S,13R)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methoxy]acetic acid;[(1S,5R,9S,13R)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methanol
CID 167648672
(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
(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
[(4S,10R)-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methanol
CID 59284389
1,5-bis(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 78072368
(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
[(1R,5R,9S,13S)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadec-14-enyl]methanol
CID 23872146
(4R,9R,10R,14S)-14-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-14-ol
CID 5318783
(1S,4R,5S,9R,10R,13S,14S)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 124827398
(1S,4S,5S,9R,10R,13S,14R)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 124827401
(1S,4S,5S,9R,10R,13S,14S)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 124827400

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,9R,10S,13S)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methanol?
The IUPAC name of [(1S,4R,9R,10S,13S)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methanol (CID 123238971) is [(1S,4R,9R,10S,13S)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methanol.
What is the SMILES notation for [(1S,4R,9R,10S,13S)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methanol?
The canonical SMILES for [(1S,4R,9R,10S,13S)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methanol is CC1(CO)CCC[C@@]2(C)[C@H]1CC[C@@]13CC[C@](C)(CC[C@@H]12)C3.
What is the InChIKey of [(1S,4R,9R,10S,13S)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methanol?
The InChIKey is RLWRLVVSEHTLRR-HAGSAPIOSA-N. The full InChI is InChI=1S/C20H34O/c1-17-9-5-16-19(3)8-4-7-18(2,14-21)15(19)6-10-20(16,13-17)12-11-17/h15-16,21H,4-14H2,1-3H3/t15-,16+,17-,18?,19-,20-/m0/s1.
What are the key properties of [(1S,4R,9R,10S,13S)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methanol?
[(1S,4R,9R,10S,13S)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methanol has a molecular weight of 290.49 g/mol, XLogP of 5.17, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,9R,10S,13S)-5,9,13-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methanol is sourced from PubChem (CID 123238971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).