methyl 14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-5-ene-6-carboxylate

C21H32O4 — CID 72679251

IUPACmethyl 14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-5-ene-6-carboxylate
SMILESCOC(=O)C1=C(C)C2CCC34CC(CCC3C2(C)CC1)C(O)(CO)C4
InChIInChI=1S/C21H32O4/c1-13-15(18(23)25-3)6-8-19(2)16(13)7-9-20-10-14(4-5-17(19)20)21(24,11-20)12-22/h14,16-17,22,24H,4-12H2,1-3H3
InChIKeyCKLBFDTURWXUSV-UHFFFAOYSA-N
MW348.48 g/mol
LogP3.22
Rot. Bonds2

About methyl 14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-5-ene-6-carboxylate

methyl 14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-5-ene-6-carboxylate (PubChem CID 72679251) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is methyl 14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-5-ene-6-carboxylate.

Molecular Properties

Compound Namemethyl 14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-5-ene-6-carboxylate
PubChem CID72679251
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Namemethyl 14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-5-ene-6-carboxylate
SMILESCOC(=O)C1=C(C)C2CCC34CC(CCC3C2(C)CC1)C(O)(CO)C4
InChIInChI=1S/C21H32O4/c1-13-15(18(23)25-3)6-8-19(2)16(13)7-9-20-10-14(4-5-17(19)20)21(24,11-20)12-22/h14,16-17,22,24H,4-12H2,1-3H3
InChIKeyCKLBFDTURWXUSV-UHFFFAOYSA-N
XLogP3.22
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-5-ene-6-carboxylate with MolForge

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Related Compounds

(1R,4R,9R,10S,13R,14S)-14-hydroxy-14-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-6-one
CID 91884940
14-hydroxy-14-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-6-one
CID 3625680
(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
(1R,4R,9R,10S,13R,14S)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 69166455
(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
(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,9R,12S,13R,16R,17R)-17-hydroxy-17-(hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadec-5-en-7-one
CID 11595156
(1S,4S,9R,12S,13R,16R,17R)-9,17-dihydroxy-17-(hydroxymethyl)-12-methyl-8-oxapentacyclo[14.2.1.01,13.04,12.05,9]nonadec-5-en-7-one
CID 11501148
(4R,9R,10R,14S)-14-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-14-ol
CID 5318783
(1R,4R,6S,9S,10S,13S,14R)-14-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-6,14-diol
CID 162957274
(1S,4S,6R,9S,10R,13R,14R)-14-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-6,14-diol
CID 26196128
[(1S,4S,9R,10S,13R,14R)-14-hydroxy-5,5,9-trimethyl-6-oxo-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
CID 162950977

Frequently Asked Questions

What is the IUPAC name of methyl 14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-5-ene-6-carboxylate?
The IUPAC name of methyl 14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-5-ene-6-carboxylate (CID 72679251) is methyl 14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-5-ene-6-carboxylate.
What is the SMILES notation for methyl 14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-5-ene-6-carboxylate?
The canonical SMILES for methyl 14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-5-ene-6-carboxylate is COC(=O)C1=C(C)C2CCC34CC(CCC3C2(C)CC1)C(O)(CO)C4.
What is the InChIKey of methyl 14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-5-ene-6-carboxylate?
The InChIKey is CKLBFDTURWXUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O4/c1-13-15(18(23)25-3)6-8-19(2)16(13)7-9-20-10-14(4-5-17(19)20)21(24,11-20)12-22/h14,16-17,22,24H,4-12H2,1-3H3.
What are the key properties of methyl 14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-5-ene-6-carboxylate?
methyl 14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-5-ene-6-carboxylate has a molecular weight of 348.48 g/mol, XLogP of 3.22, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-5-ene-6-carboxylate is sourced from PubChem (CID 72679251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).