(1R,4S,5S,9R,10S,11S,13S)-11-hydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-2-one

C20H30O3 — CID 102348738

IUPAC(1R,4S,5S,9R,10S,11S,13S)-11-hydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-2-one
SMILESC=C1C[C@]23C[C@H]1C[C@H](O)[C@H]2[C@]1(C)CCC[C@](C)(CO)[C@H]1CC3=O
InChIInChI=1S/C20H30O3/c1-12-9-20-10-13(12)7-14(22)17(20)19(3)6-4-5-18(2,11-21)15(19)8-16(20)23/h13-15,17,21-22H,1,4-11H2,2-3H3/t13-,14+,15-,17+,18-,19-,20-/m1/s1
InChIKeyHPRCTVDHSYNEKY-XVJCOFAPSA-N
MW318.46 g/mol
LogP3.10
Rot. Bonds1

About (1R,4S,5S,9R,10S,11S,13S)-11-hydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-2-one

(1R,4S,5S,9R,10S,11S,13S)-11-hydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-2-one (PubChem CID 102348738) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (1R,4S,5S,9R,10S,11S,13S)-11-hydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-2-one.

Molecular Properties

Compound Name(1R,4S,5S,9R,10S,11S,13S)-11-hydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-2-one
PubChem CID102348738
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(1R,4S,5S,9R,10S,11S,13S)-11-hydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-2-one
SMILESC=C1C[C@]23C[C@H]1C[C@H](O)[C@H]2[C@]1(C)CCC[C@](C)(CO)[C@H]1CC3=O
InChIInChI=1S/C20H30O3/c1-12-9-20-10-13(12)7-14(22)17(20)19(3)6-4-5-18(2,11-21)15(19)8-16(20)23/h13-15,17,21-22H,1,4-11H2,2-3H3/t13-,14+,15-,17+,18-,19-,20-/m1/s1
InChIKeyHPRCTVDHSYNEKY-XVJCOFAPSA-N
XLogP3.10
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,4S,5S,9R,10S,11S,13S)-11-hydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-2-one with MolForge

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Related Compounds

(1R,4S,5R,9R,10S)-11-hydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 138113852
(9R)-11-hydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 51019424
[(4S,10R)-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methanol
CID 59284389
(1R,2R,3R,4S,5R,9S,10S,13R)-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-2,3-diol
CID 14890256
(1S,4S,5S,9R,10S,13S)-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
CID 162669931
(1S,2S,3R,5S,8R,9R,10R,13R,17S)-3,9-dihydroxy-1,13-dimethyl-6-methylidene-11-oxapentacyclo[8.6.1.15,8.02,8.013,17]octadecan-12-one
CID 163023842
2-hydroxy-5-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-14-one
CID 162846451
(1R,4S,5R,9R,10S,11S,13S,14S)-11,14-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 23260141
5,9-dimethyl-2,14-dioxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 162970725
2,12,16-trihydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-one
CID 14563761
methyl (1S,4R,5R,9S,10R,11S,13R)-11-hydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 21143850
[(1R,4S,5R,9R,10S,11R,13R)-13-hydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 163037849

Frequently Asked Questions

What is the IUPAC name of (1R,4S,5S,9R,10S,11S,13S)-11-hydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-2-one?
The IUPAC name of (1R,4S,5S,9R,10S,11S,13S)-11-hydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-2-one (CID 102348738) is (1R,4S,5S,9R,10S,11S,13S)-11-hydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-2-one.
What is the SMILES notation for (1R,4S,5S,9R,10S,11S,13S)-11-hydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-2-one?
The canonical SMILES for (1R,4S,5S,9R,10S,11S,13S)-11-hydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-2-one is C=C1C[C@]23C[C@H]1C[C@H](O)[C@H]2[C@]1(C)CCC[C@](C)(CO)[C@H]1CC3=O.
What is the InChIKey of (1R,4S,5S,9R,10S,11S,13S)-11-hydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-2-one?
The InChIKey is HPRCTVDHSYNEKY-XVJCOFAPSA-N. The full InChI is InChI=1S/C20H30O3/c1-12-9-20-10-13(12)7-14(22)17(20)19(3)6-4-5-18(2,11-21)15(19)8-16(20)23/h13-15,17,21-22H,1,4-11H2,2-3H3/t13-,14+,15-,17+,18-,19-,20-/m1/s1.
What are the key properties of (1R,4S,5S,9R,10S,11S,13S)-11-hydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-2-one?
(1R,4S,5S,9R,10S,11S,13S)-11-hydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-2-one has a molecular weight of 318.46 g/mol, XLogP of 3.10, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5S,9R,10S,11S,13S)-11-hydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-2-one is sourced from PubChem (CID 102348738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).