(2aR,4aS,6R,7aS,7bR)-3-(hydroxymethyl)-6,7b-dimethyl-2,2a,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-6-carboxylic acid

C15H22O3 — CID 156581847

IUPAC(2aR,4aS,6R,7aS,7bR)-3-(hydroxymethyl)-6,7b-dimethyl-2,2a,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-6-carboxylic acid
SMILESC[C@@]1(C(=O)O)C[C@H]2C=C(CO)[C@@H]3CC[C@]3(C)[C@H]2C1
InChIInChI=1S/C15H22O3/c1-14(13(17)18)6-9-5-10(8-16)11-3-4-15(11,2)12(9)7-14/h5,9,11-12,16H,3-4,6-8H2,1-2H3,(H,17,18)/t9-,11+,12+,14-,15+/m1/s1
InChIKeyHOGVSEXZFBBVKH-ONAWRNRTSA-N
MW250.34 g/mol
LogP2.45
Rot. Bonds2

About (2aR,4aS,6R,7aS,7bR)-3-(hydroxymethyl)-6,7b-dimethyl-2,2a,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-6-carboxylic acid

(2aR,4aS,6R,7aS,7bR)-3-(hydroxymethyl)-6,7b-dimethyl-2,2a,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-6-carboxylic acid (PubChem CID 156581847) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (2aR,4aS,6R,7aS,7bR)-3-(hydroxymethyl)-6,7b-dimethyl-2,2a,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-6-carboxylic acid.

Molecular Properties

Compound Name(2aR,4aS,6R,7aS,7bR)-3-(hydroxymethyl)-6,7b-dimethyl-2,2a,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-6-carboxylic acid
PubChem CID156581847
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(2aR,4aS,6R,7aS,7bR)-3-(hydroxymethyl)-6,7b-dimethyl-2,2a,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-6-carboxylic acid
SMILESC[C@@]1(C(=O)O)C[C@H]2C=C(CO)[C@@H]3CC[C@]3(C)[C@H]2C1
InChIInChI=1S/C15H22O3/c1-14(13(17)18)6-9-5-10(8-16)11-3-4-15(11,2)12(9)7-14/h5,9,11-12,16H,3-4,6-8H2,1-2H3,(H,17,18)/t9-,11+,12+,14-,15+/m1/s1
InChIKeyHOGVSEXZFBBVKH-ONAWRNRTSA-N
XLogP2.45
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2aR,4aS,6R,7aS,7bR)-3-(hydroxymethyl)-6,7b-dimethyl-2,2a,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2aR,4aS,6R,7aS,7bR)-3-(hydroxymethyl)-6,7b-dimethyl-2,2a,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-6-carboxylic acid?
The IUPAC name of (2aR,4aS,6R,7aS,7bR)-3-(hydroxymethyl)-6,7b-dimethyl-2,2a,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-6-carboxylic acid (CID 156581847) is (2aR,4aS,6R,7aS,7bR)-3-(hydroxymethyl)-6,7b-dimethyl-2,2a,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-6-carboxylic acid.
What is the SMILES notation for (2aR,4aS,6R,7aS,7bR)-3-(hydroxymethyl)-6,7b-dimethyl-2,2a,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-6-carboxylic acid?
The canonical SMILES for (2aR,4aS,6R,7aS,7bR)-3-(hydroxymethyl)-6,7b-dimethyl-2,2a,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-6-carboxylic acid is C[C@@]1(C(=O)O)C[C@H]2C=C(CO)[C@@H]3CC[C@]3(C)[C@H]2C1.
What is the InChIKey of (2aR,4aS,6R,7aS,7bR)-3-(hydroxymethyl)-6,7b-dimethyl-2,2a,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-6-carboxylic acid?
The InChIKey is HOGVSEXZFBBVKH-ONAWRNRTSA-N. The full InChI is InChI=1S/C15H22O3/c1-14(13(17)18)6-9-5-10(8-16)11-3-4-15(11,2)12(9)7-14/h5,9,11-12,16H,3-4,6-8H2,1-2H3,(H,17,18)/t9-,11+,12+,14-,15+/m1/s1.
What are the key properties of (2aR,4aS,6R,7aS,7bR)-3-(hydroxymethyl)-6,7b-dimethyl-2,2a,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-6-carboxylic acid?
(2aR,4aS,6R,7aS,7bR)-3-(hydroxymethyl)-6,7b-dimethyl-2,2a,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-6-carboxylic acid has a molecular weight of 250.34 g/mol, XLogP of 2.45, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2aR,4aS,6R,7aS,7bR)-3-(hydroxymethyl)-6,7b-dimethyl-2,2a,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-6-carboxylic acid is sourced from PubChem (CID 156581847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).