(6R)-9-ethyl-6-(oxan-4-yl)-4b,5,6,7,8,8a-hexahydrocarbazole-3-carboxylic acid

C20H27NO3 — CID 71026650

IUPAC(6R)-9-ethyl-6-(oxan-4-yl)-4b,5,6,7,8,8a-hexahydrocarbazole-3-carboxylic acid
SMILESCCN1c2ccc(C(=O)O)cc2C2C[C@H](C3CCOCC3)CCC21
InChIInChI=1S/C20H27NO3/c1-2-21-18-5-3-14(13-7-9-24-10-8-13)11-16(18)17-12-15(20(22)23)4-6-19(17)21/h4,6,12-14,16,18H,2-3,5,7-11H2,1H3,(H,22,23)/t14-,16?,18?/m1/s1
InChIKeyZBVOUZKPSNAPNW-MXWWQKGMSA-N
MW329.44 g/mol
LogP3.90
Rot. Bonds3

About (6R)-9-ethyl-6-(oxan-4-yl)-4b,5,6,7,8,8a-hexahydrocarbazole-3-carboxylic acid

(6R)-9-ethyl-6-(oxan-4-yl)-4b,5,6,7,8,8a-hexahydrocarbazole-3-carboxylic acid (PubChem CID 71026650) has the molecular formula C20H27NO3 and a molecular weight of 329.44 g/mol. Its IUPAC name is (6R)-9-ethyl-6-(oxan-4-yl)-4b,5,6,7,8,8a-hexahydrocarbazole-3-carboxylic acid.

Molecular Properties

Compound Name(6R)-9-ethyl-6-(oxan-4-yl)-4b,5,6,7,8,8a-hexahydrocarbazole-3-carboxylic acid
PubChem CID71026650
Molecular FormulaC20H27NO3
Molecular Weight329.44 g/mol
Exact Mass329.20
IUPAC Name(6R)-9-ethyl-6-(oxan-4-yl)-4b,5,6,7,8,8a-hexahydrocarbazole-3-carboxylic acid
SMILESCCN1c2ccc(C(=O)O)cc2C2C[C@H](C3CCOCC3)CCC21
InChIInChI=1S/C20H27NO3/c1-2-21-18-5-3-14(13-7-9-24-10-8-13)11-16(18)17-12-15(20(22)23)4-6-19(17)21/h4,6,12-14,16,18H,2-3,5,7-11H2,1H3,(H,22,23)/t14-,16?,18?/m1/s1
InChIKeyZBVOUZKPSNAPNW-MXWWQKGMSA-N
XLogP3.90
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6R)-9-ethyl-6-(oxan-4-yl)-4b,5,6,7,8,8a-hexahydrocarbazole-3-carboxylic acid?
The IUPAC name of (6R)-9-ethyl-6-(oxan-4-yl)-4b,5,6,7,8,8a-hexahydrocarbazole-3-carboxylic acid (CID 71026650) is (6R)-9-ethyl-6-(oxan-4-yl)-4b,5,6,7,8,8a-hexahydrocarbazole-3-carboxylic acid.
What is the SMILES notation for (6R)-9-ethyl-6-(oxan-4-yl)-4b,5,6,7,8,8a-hexahydrocarbazole-3-carboxylic acid?
The canonical SMILES for (6R)-9-ethyl-6-(oxan-4-yl)-4b,5,6,7,8,8a-hexahydrocarbazole-3-carboxylic acid is CCN1c2ccc(C(=O)O)cc2C2C[C@H](C3CCOCC3)CCC21.
What is the InChIKey of (6R)-9-ethyl-6-(oxan-4-yl)-4b,5,6,7,8,8a-hexahydrocarbazole-3-carboxylic acid?
The InChIKey is ZBVOUZKPSNAPNW-MXWWQKGMSA-N. The full InChI is InChI=1S/C20H27NO3/c1-2-21-18-5-3-14(13-7-9-24-10-8-13)11-16(18)17-12-15(20(22)23)4-6-19(17)21/h4,6,12-14,16,18H,2-3,5,7-11H2,1H3,(H,22,23)/t14-,16?,18?/m1/s1.
What are the key properties of (6R)-9-ethyl-6-(oxan-4-yl)-4b,5,6,7,8,8a-hexahydrocarbazole-3-carboxylic acid?
(6R)-9-ethyl-6-(oxan-4-yl)-4b,5,6,7,8,8a-hexahydrocarbazole-3-carboxylic acid has a molecular weight of 329.44 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-9-ethyl-6-(oxan-4-yl)-4b,5,6,7,8,8a-hexahydrocarbazole-3-carboxylic acid is sourced from PubChem (CID 71026650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).