(1S,4S,5R,9R,13S)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylic acid

C20H30O4 — CID 23757063

IUPAC(1S,4S,5R,9R,13S)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylic acid
SMILESC[C@@]1(C(=O)O)CCC[C@@]2(C)C3=CC[C@H]4C[C@@]3(CC[C@H]12)CC4(O)CO
InChIInChI=1S/C20H30O4/c1-17-7-3-8-18(2,16(22)23)14(17)6-9-19-10-13(4-5-15(17)19)20(24,11-19)12-21/h5,13-14,21,24H,3-4,6-12H2,1-2H3,(H,22,23)/t13-,14-,17+,18+,19-,20?/m0/s1
InChIKeyQSJIZGQGHYROGD-BMDRNQJUSA-N
MW334.46 g/mol
LogP3.13
Rot. Bonds2

About (1S,4S,5R,9R,13S)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylic acid

(1S,4S,5R,9R,13S)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylic acid (PubChem CID 23757063) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (1S,4S,5R,9R,13S)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylic acid.

Molecular Properties

Compound Name(1S,4S,5R,9R,13S)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylic acid
PubChem CID23757063
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(1S,4S,5R,9R,13S)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylic acid
SMILESC[C@@]1(C(=O)O)CCC[C@@]2(C)C3=CC[C@H]4C[C@@]3(CC[C@H]12)CC4(O)CO
InChIInChI=1S/C20H30O4/c1-17-7-3-8-18(2,16(22)23)14(17)6-9-19-10-13(4-5-15(17)19)20(24,11-19)12-21/h5,13-14,21,24H,3-4,6-12H2,1-2H3,(H,22,23)/t13-,14-,17+,18+,19-,20?/m0/s1
InChIKeyQSJIZGQGHYROGD-BMDRNQJUSA-N
XLogP3.13
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,4S,5R,9R,13S)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylic acid with MolForge

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Related Compounds

methyl 14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylate
CID 56677954
(1S,4S,5R,9R,13R)-5,9-dimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylic acid
CID 71718236
(1S,4S,5R,9R,13R,14R)-14-hydroxy-13-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylic acid
CID 102101353
(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
(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,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
methyl (1S,4S,5R,9R,13S)-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadeca-10,14-diene-5-carboxylate
CID 73348781
(1R,4aR,8S,8aR)-8-(hydroxymethyl)-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
CID 66641649
(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
(1S,4aR,7R,8aR,10aS)-7-ethenyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
CID 124604900
(9-hydroxy-5-methoxycarbonyl-5,10,14-trimethyl-15-oxo-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) 14,16-dihydroxy-14-(hydroxymethyl)-5,9-dimethyl-15-oxotetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylate
CID 162825496

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,9R,13S)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylic acid?
The IUPAC name of (1S,4S,5R,9R,13S)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylic acid (CID 23757063) is (1S,4S,5R,9R,13S)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylic acid.
What is the SMILES notation for (1S,4S,5R,9R,13S)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylic acid?
The canonical SMILES for (1S,4S,5R,9R,13S)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylic acid is C[C@@]1(C(=O)O)CCC[C@@]2(C)C3=CC[C@H]4C[C@@]3(CC[C@H]12)CC4(O)CO.
What is the InChIKey of (1S,4S,5R,9R,13S)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylic acid?
The InChIKey is QSJIZGQGHYROGD-BMDRNQJUSA-N. The full InChI is InChI=1S/C20H30O4/c1-17-7-3-8-18(2,16(22)23)14(17)6-9-19-10-13(4-5-15(17)19)20(24,11-19)12-21/h5,13-14,21,24H,3-4,6-12H2,1-2H3,(H,22,23)/t13-,14-,17+,18+,19-,20?/m0/s1.
What are the key properties of (1S,4S,5R,9R,13S)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylic acid?
(1S,4S,5R,9R,13S)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylic acid has a molecular weight of 334.46 g/mol, XLogP of 3.13, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R,9R,13S)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-10-ene-5-carboxylic acid is sourced from PubChem (CID 23757063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).