6,13-bis(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.01,10.02,7]hexadec-9-ene-5,13-diol

C20H32O4 — CID 162986306

IUPAC6,13-bis(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.01,10.02,7]hexadec-9-ene-5,13-diol
SMILESCC1(CO)C(O)CCC2(C)C1CC=C1CC3CC12CCC3(O)CO
InChIInChI=1S/C20H32O4/c1-17(11-21)15-4-3-13-9-14-10-19(13,7-8-20(14,24)12-22)18(15,2)6-5-16(17)23/h3,14-16,21-24H,4-12H2,1-2H3
InChIKeyAOVRTCZFFWQNCK-UHFFFAOYSA-N
MW336.47 g/mol
LogP2.01
Rot. Bonds2

About 6,13-bis(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.01,10.02,7]hexadec-9-ene-5,13-diol

6,13-bis(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.01,10.02,7]hexadec-9-ene-5,13-diol (PubChem CID 162986306) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is 6,13-bis(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.01,10.02,7]hexadec-9-ene-5,13-diol.

Molecular Properties

Compound Name6,13-bis(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.01,10.02,7]hexadec-9-ene-5,13-diol
PubChem CID162986306
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name6,13-bis(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.01,10.02,7]hexadec-9-ene-5,13-diol
SMILESCC1(CO)C(O)CCC2(C)C1CC=C1CC3CC12CCC3(O)CO
InChIInChI=1S/C20H32O4/c1-17(11-21)15-4-3-13-9-14-10-19(13,7-8-20(14,24)12-22)18(15,2)6-5-16(17)23/h3,14-16,21-24H,4-12H2,1-2H3
InChIKeyAOVRTCZFFWQNCK-UHFFFAOYSA-N
XLogP2.01
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 52.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6,13-bis(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.01,10.02,7]hexadec-9-ene-5,13-diol with MolForge

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Related Compounds

(1S,2R,5R,6R,7R,8R,10R,12S,13R)-6,13-bis(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.01,10.02,7]hexadecane-5,8,13-triol
CID 98390375
(1R,4R,5R,6R,9S,12S,13R,16R)-5,13-bis(hydroxymethyl)-5,9-dimethyltetracyclo[10.3.1.01,10.04,9]hexadec-10-ene-6,13,16-triol
CID 156582915
(3R,4R,4aR,6aR,6bS,8aR,12aR,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
CID 102484852
(6aR,6bS,8aR,12aS,14aR,14bR)-4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,7-diol
CID 90870515
(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-ol
CID 10456880
(1S,2R,4aS,4bR,6S,7R,10aS)-1-(hydroxymethyl)-7-(3-hydroxyprop-1-en-2-yl)-1,4a-dimethyl-2,3,4,4b,5,6,7,8,10,10a-decahydrophenanthrene-2,6-diol
CID 71530219
(3S,4aS,5S,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-4a,9-bis(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,5,10-triol
CID 15560302
(3S,4R,4aR,6aR,6bS,8S,8aS,12aS,14aR,14bR)-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-3,8-diol
CID 13322806
(1R,2S,4aR,4bS,7S,10aR)-7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-2-ol
CID 14138914
(1S,2S,4aS,4bR,7R,10aR)-7-ethenyl-1-(hydroxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthren-2-ol
CID 102318640
(1R,2S,5R,7S,10R,14R,15R,18S,19R)-19-(hydroxymethyl)-1,2,5,8,8,15,19-heptamethyl-6-oxapentacyclo[12.8.0.02,11.05,10.015,20]docos-11-ene-7,18-diol
CID 21136259
(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-hydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
CID 90800664

Frequently Asked Questions

What is the IUPAC name of 6,13-bis(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.01,10.02,7]hexadec-9-ene-5,13-diol?
The IUPAC name of 6,13-bis(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.01,10.02,7]hexadec-9-ene-5,13-diol (CID 162986306) is 6,13-bis(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.01,10.02,7]hexadec-9-ene-5,13-diol.
What is the SMILES notation for 6,13-bis(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.01,10.02,7]hexadec-9-ene-5,13-diol?
The canonical SMILES for 6,13-bis(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.01,10.02,7]hexadec-9-ene-5,13-diol is CC1(CO)C(O)CCC2(C)C1CC=C1CC3CC12CCC3(O)CO.
What is the InChIKey of 6,13-bis(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.01,10.02,7]hexadec-9-ene-5,13-diol?
The InChIKey is AOVRTCZFFWQNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O4/c1-17(11-21)15-4-3-13-9-14-10-19(13,7-8-20(14,24)12-22)18(15,2)6-5-16(17)23/h3,14-16,21-24H,4-12H2,1-2H3.
What are the key properties of 6,13-bis(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.01,10.02,7]hexadec-9-ene-5,13-diol?
6,13-bis(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.01,10.02,7]hexadec-9-ene-5,13-diol has a molecular weight of 336.47 g/mol, XLogP of 2.01, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,13-bis(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.01,10.02,7]hexadec-9-ene-5,13-diol is sourced from PubChem (CID 162986306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).