3-[(1S,4S,5R,6S,9R,10R)-10-hydroxy-10-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)-5-methyl-5-tricyclo[7.2.1.01,6]dodecanyl]propanoic acid

C20H34O5 — CID 101394720

IUPAC3-[(1S,4S,5R,6S,9R,10R)-10-hydroxy-10-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)-5-methyl-5-tricyclo[7.2.1.01,6]dodecanyl]propanoic acid
SMILESCC(C)(O)[C@H]1CC[C@@]23C[C@@H](CC[C@@H]2[C@@]1(C)CCC(=O)O)[C@@](O)(CO)C3
InChIInChI=1S/C20H34O5/c1-17(2,24)14-6-9-19-10-13(20(25,11-19)12-21)4-5-15(19)18(14,3)8-7-16(22)23/h13-15,21,24-25H,4-12H2,1-3H3,(H,22,23)/t13-,14-,15-,18+,19+,20+/m1/s1
InChIKeyDDJDLXLOVVZKAD-SNDCPDFKSA-N
MW354.49 g/mol
LogP2.57
Rot. Bonds5

About 3-[(1S,4S,5R,6S,9R,10R)-10-hydroxy-10-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)-5-methyl-5-tricyclo[7.2.1.01,6]dodecanyl]propanoic acid

3-[(1S,4S,5R,6S,9R,10R)-10-hydroxy-10-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)-5-methyl-5-tricyclo[7.2.1.01,6]dodecanyl]propanoic acid (PubChem CID 101394720) has the molecular formula C20H34O5 and a molecular weight of 354.49 g/mol. Its IUPAC name is 3-[(1S,4S,5R,6S,9R,10R)-10-hydroxy-10-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)-5-methyl-5-tricyclo[7.2.1.01,6]dodecanyl]propanoic acid.

Molecular Properties

Compound Name3-[(1S,4S,5R,6S,9R,10R)-10-hydroxy-10-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)-5-methyl-5-tricyclo[7.2.1.01,6]dodecanyl]propanoic acid
PubChem CID101394720
Molecular FormulaC20H34O5
Molecular Weight354.49 g/mol
Exact Mass354.24
IUPAC Name3-[(1S,4S,5R,6S,9R,10R)-10-hydroxy-10-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)-5-methyl-5-tricyclo[7.2.1.01,6]dodecanyl]propanoic acid
SMILESCC(C)(O)[C@H]1CC[C@@]23C[C@@H](CC[C@@H]2[C@@]1(C)CCC(=O)O)[C@@](O)(CO)C3
InChIInChI=1S/C20H34O5/c1-17(2,24)14-6-9-19-10-13(20(25,11-19)12-21)4-5-15(19)18(14,3)8-7-16(22)23/h13-15,21,24-25H,4-12H2,1-3H3,(H,22,23)/t13-,14-,15-,18+,19+,20+/m1/s1
InChIKeyDDJDLXLOVVZKAD-SNDCPDFKSA-N
XLogP2.57
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 52.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 3-[(1S,4S,5R,6S,9R,10R)-10-hydroxy-10-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)-5-methyl-5-tricyclo[7.2.1.01,6]dodecanyl]propanoic acid with MolForge

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Related Compounds

(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,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
(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
14-hydroxy-14-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-6-one
CID 3625680
(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
3-[(3S,3aR,5aR,6R,7R,9aR,9bR)-7-(2-hydroxypropan-2-yl)-3-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-6,9a,9b-trimethyl-1,2,3,3a,4,5,5a,7,8,9-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
CID 70698208
(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
methyl 14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-5-ene-6-carboxylate
CID 72679251

Frequently Asked Questions

What is the IUPAC name of 3-[(1S,4S,5R,6S,9R,10R)-10-hydroxy-10-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)-5-methyl-5-tricyclo[7.2.1.01,6]dodecanyl]propanoic acid?
The IUPAC name of 3-[(1S,4S,5R,6S,9R,10R)-10-hydroxy-10-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)-5-methyl-5-tricyclo[7.2.1.01,6]dodecanyl]propanoic acid (CID 101394720) is 3-[(1S,4S,5R,6S,9R,10R)-10-hydroxy-10-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)-5-methyl-5-tricyclo[7.2.1.01,6]dodecanyl]propanoic acid.
What is the SMILES notation for 3-[(1S,4S,5R,6S,9R,10R)-10-hydroxy-10-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)-5-methyl-5-tricyclo[7.2.1.01,6]dodecanyl]propanoic acid?
The canonical SMILES for 3-[(1S,4S,5R,6S,9R,10R)-10-hydroxy-10-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)-5-methyl-5-tricyclo[7.2.1.01,6]dodecanyl]propanoic acid is CC(C)(O)[C@H]1CC[C@@]23C[C@@H](CC[C@@H]2[C@@]1(C)CCC(=O)O)[C@@](O)(CO)C3.
What is the InChIKey of 3-[(1S,4S,5R,6S,9R,10R)-10-hydroxy-10-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)-5-methyl-5-tricyclo[7.2.1.01,6]dodecanyl]propanoic acid?
The InChIKey is DDJDLXLOVVZKAD-SNDCPDFKSA-N. The full InChI is InChI=1S/C20H34O5/c1-17(2,24)14-6-9-19-10-13(20(25,11-19)12-21)4-5-15(19)18(14,3)8-7-16(22)23/h13-15,21,24-25H,4-12H2,1-3H3,(H,22,23)/t13-,14-,15-,18+,19+,20+/m1/s1.
What are the key properties of 3-[(1S,4S,5R,6S,9R,10R)-10-hydroxy-10-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)-5-methyl-5-tricyclo[7.2.1.01,6]dodecanyl]propanoic acid?
3-[(1S,4S,5R,6S,9R,10R)-10-hydroxy-10-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)-5-methyl-5-tricyclo[7.2.1.01,6]dodecanyl]propanoic acid has a molecular weight of 354.49 g/mol, XLogP of 2.57, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,4S,5R,6S,9R,10R)-10-hydroxy-10-(hydroxymethyl)-4-(2-hydroxypropan-2-yl)-5-methyl-5-tricyclo[7.2.1.01,6]dodecanyl]propanoic acid is sourced from PubChem (CID 101394720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).