(1R,2S,5S)-2-[(1S,2S,3R)-2-carboxy-3-methoxycarbonyl-1,3-dimethylcyclohexyl]-6-methylidenebicyclo[3.2.1]octane-1-carboxylic acid

C21H30O6 — CID 162926680

IUPAC(1R,2S,5S)-2-[(1S,2S,3R)-2-carboxy-3-methoxycarbonyl-1,3-dimethylcyclohexyl]-6-methylidenebicyclo[3.2.1]octane-1-carboxylic acid
SMILESC=C1C[C@]2(C(=O)O)C[C@@H]1CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)OC)[C@H]1C(=O)O
InChIInChI=1S/C21H30O6/c1-12-10-21(17(24)25)11-13(12)6-7-14(21)19(2)8-5-9-20(3,18(26)27-4)15(19)16(22)23/h13-15H,1,5-11H2,2-4H3,(H,22,23)(H,24,25)/t13-,14-,15-,19-,20+,21-/m0/s1
InChIKeyKXRIJKYODUQSSO-YFFATTCVSA-N
MW378.47 g/mol
LogP3.50
Rot. Bonds4

About (1R,2S,5S)-2-[(1S,2S,3R)-2-carboxy-3-methoxycarbonyl-1,3-dimethylcyclohexyl]-6-methylidenebicyclo[3.2.1]octane-1-carboxylic acid

(1R,2S,5S)-2-[(1S,2S,3R)-2-carboxy-3-methoxycarbonyl-1,3-dimethylcyclohexyl]-6-methylidenebicyclo[3.2.1]octane-1-carboxylic acid (PubChem CID 162926680) has the molecular formula C21H30O6 and a molecular weight of 378.47 g/mol. Its IUPAC name is (1R,2S,5S)-2-[(1S,2S,3R)-2-carboxy-3-methoxycarbonyl-1,3-dimethylcyclohexyl]-6-methylidenebicyclo[3.2.1]octane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,5S)-2-[(1S,2S,3R)-2-carboxy-3-methoxycarbonyl-1,3-dimethylcyclohexyl]-6-methylidenebicyclo[3.2.1]octane-1-carboxylic acid
PubChem CID162926680
Molecular FormulaC21H30O6
Molecular Weight378.47 g/mol
Exact Mass378.20
IUPAC Name(1R,2S,5S)-2-[(1S,2S,3R)-2-carboxy-3-methoxycarbonyl-1,3-dimethylcyclohexyl]-6-methylidenebicyclo[3.2.1]octane-1-carboxylic acid
SMILESC=C1C[C@]2(C(=O)O)C[C@@H]1CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)OC)[C@H]1C(=O)O
InChIInChI=1S/C21H30O6/c1-12-10-21(17(24)25)11-13(12)6-7-14(21)19(2)8-5-9-20(3,18(26)27-4)15(19)16(22)23/h13-15H,1,5-11H2,2-4H3,(H,22,23)(H,24,25)/t13-,14-,15-,19-,20+,21-/m0/s1
InChIKeyKXRIJKYODUQSSO-YFFATTCVSA-N
XLogP3.50
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2S,5S)-2-[(1S,2S,3R)-2-carboxy-3-methoxycarbonyl-1,3-dimethylcyclohexyl]-6-methylidenebicyclo[3.2.1]octane-1-carboxylic acid with MolForge

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Related Compounds

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CID 73062
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CID 23983724
5,9-Dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 433869
Argyrophilic acid
CID 159887
ent-Kaur-16-en-19-oic acid
CID 3034087
(1S,4S,5S,9S,10R,13R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 11722476
Methylmitrekaurenate
CID 44606073
methyl (1R,5R,9R,10S,13R)-9-methyl-14-methylidene-7,15-dioxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 44420749
(1S,5R,9S,13R)-5,9-Dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 469655
(5R,9S,13S)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 49775756
(1S,4R,9R,10R,13R,14S)-9-methyl-5-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid
CID 162971493
(1R,4R,5R,9R,10S,13S)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 21115207

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-2-[(1S,2S,3R)-2-carboxy-3-methoxycarbonyl-1,3-dimethylcyclohexyl]-6-methylidenebicyclo[3.2.1]octane-1-carboxylic acid?
The IUPAC name of (1R,2S,5S)-2-[(1S,2S,3R)-2-carboxy-3-methoxycarbonyl-1,3-dimethylcyclohexyl]-6-methylidenebicyclo[3.2.1]octane-1-carboxylic acid (CID 162926680) is (1R,2S,5S)-2-[(1S,2S,3R)-2-carboxy-3-methoxycarbonyl-1,3-dimethylcyclohexyl]-6-methylidenebicyclo[3.2.1]octane-1-carboxylic acid.
What is the SMILES notation for (1R,2S,5S)-2-[(1S,2S,3R)-2-carboxy-3-methoxycarbonyl-1,3-dimethylcyclohexyl]-6-methylidenebicyclo[3.2.1]octane-1-carboxylic acid?
The canonical SMILES for (1R,2S,5S)-2-[(1S,2S,3R)-2-carboxy-3-methoxycarbonyl-1,3-dimethylcyclohexyl]-6-methylidenebicyclo[3.2.1]octane-1-carboxylic acid is C=C1C[C@]2(C(=O)O)C[C@@H]1CC[C@H]2[C@]1(C)CCC[C@@](C)(C(=O)OC)[C@H]1C(=O)O.
What is the InChIKey of (1R,2S,5S)-2-[(1S,2S,3R)-2-carboxy-3-methoxycarbonyl-1,3-dimethylcyclohexyl]-6-methylidenebicyclo[3.2.1]octane-1-carboxylic acid?
The InChIKey is KXRIJKYODUQSSO-YFFATTCVSA-N. The full InChI is InChI=1S/C21H30O6/c1-12-10-21(17(24)25)11-13(12)6-7-14(21)19(2)8-5-9-20(3,18(26)27-4)15(19)16(22)23/h13-15H,1,5-11H2,2-4H3,(H,22,23)(H,24,25)/t13-,14-,15-,19-,20+,21-/m0/s1.
What are the key properties of (1R,2S,5S)-2-[(1S,2S,3R)-2-carboxy-3-methoxycarbonyl-1,3-dimethylcyclohexyl]-6-methylidenebicyclo[3.2.1]octane-1-carboxylic acid?
(1R,2S,5S)-2-[(1S,2S,3R)-2-carboxy-3-methoxycarbonyl-1,3-dimethylcyclohexyl]-6-methylidenebicyclo[3.2.1]octane-1-carboxylic acid has a molecular weight of 378.47 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-2-[(1S,2S,3R)-2-carboxy-3-methoxycarbonyl-1,3-dimethylcyclohexyl]-6-methylidenebicyclo[3.2.1]octane-1-carboxylic acid is sourced from PubChem (CID 162926680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).