(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

C20H32O3 — CID 14890256

IUPAC(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
SMILESC=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@@](C)(CO)[C@H]1[C@@H](O)[C@@H]3O
InChIInChI=1S/C20H32O3/c1-12-9-20-10-13(12)5-6-14(20)19(3)8-4-7-18(2,11-21)16(19)15(22)17(20)23/h13-17,21-23H,1,4-11H2,2-3H3/t13-,14+,15-,16-,17+,18+,19+,20+/m1/s1
InChIKeyDMWUFFFJPISACL-VIGUEYCZSA-N
MW320.47 g/mol
LogP2.89
Rot. Bonds1

About (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

(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 (PubChem CID 14890256) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID14890256
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name(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
SMILESC=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@@](C)(CO)[C@H]1[C@@H](O)[C@@H]3O
InChIInChI=1S/C20H32O3/c1-12-9-20-10-13(12)5-6-14(20)19(3)8-4-7-18(2,11-21)16(19)15(22)17(20)23/h13-17,21-23H,1,4-11H2,2-3H3/t13-,14+,15-,16-,17+,18+,19+,20+/m1/s1
InChIKeyDMWUFFFJPISACL-VIGUEYCZSA-N
XLogP2.89
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

[(4S,10R)-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methanol
CID 59284389
(1R,2S,3S,4R,8S,9S,12R)-2-formyl-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-4-carboxylic acid
CID 5459783
(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
dimethyl 4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylate
CID 529656
(1R,2R,3S,4S,5S,8S,9S,12R)-5-hydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylic acid
CID 159796154
2-hydroxy-5-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-14-one
CID 162846451
5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-8-ol
CID 162968184
(1S,4R,9R,10R,13R)-5,5-bis(hydroxymethyl)-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-3-one
CID 38345988
(4S,5R,9S,13R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 25199817
(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
(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
(1R,4R,9S,10R,13S)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane
CID 59445821

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1C[C@]23C[C@H]1CC[C@H]2[C@]1(C)CCC[C@@](C)(CO)[C@H]1[C@@H](O)[C@@H]3O.
What is the InChIKey of (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?
The InChIKey is DMWUFFFJPISACL-VIGUEYCZSA-N. The full InChI is InChI=1S/C20H32O3/c1-12-9-20-10-13(12)5-6-14(20)19(3)8-4-7-18(2,11-21)16(19)15(22)17(20)23/h13-17,21-23H,1,4-11H2,2-3H3/t13-,14+,15-,16-,17+,18+,19+,20+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 320.47 g/mol, XLogP of 2.89, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 14890256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).