2-[(4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-9-yl]acetic acid

C20H23NO3 — CID 70804122

IUPAC2-[(4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-9-yl]acetic acid
SMILESO=C(O)Cc1ccc2c(c1)[C@H]1OCCC[C@H]1[C@H](C1C=CC=CC1)N2
InChIInChI=1S/C20H23NO3/c22-18(23)12-13-8-9-17-16(11-13)20-15(7-4-10-24-20)19(21-17)14-5-2-1-3-6-14/h1-3,5,8-9,11,14-15,19-21H,4,6-7,10,12H2,(H,22,23)/t14?,15-,19-,20-/m0/s1
InChIKeyAXTPVZCUSPTNBW-BWBJWSAESA-N
MW325.41 g/mol
LogP3.71
Rot. Bonds3

About 2-[(4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-9-yl]acetic acid

2-[(4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-9-yl]acetic acid (PubChem CID 70804122) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is 2-[(4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-9-yl]acetic acid.

Molecular Properties

Compound Name2-[(4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-9-yl]acetic acid
PubChem CID70804122
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Name2-[(4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-9-yl]acetic acid
SMILESO=C(O)Cc1ccc2c(c1)[C@H]1OCCC[C@H]1[C@H](C1C=CC=CC1)N2
InChIInChI=1S/C20H23NO3/c22-18(23)12-13-8-9-17-16(11-13)20-15(7-4-10-24-20)19(21-17)14-5-2-1-3-6-14/h1-3,5,8-9,11,14-15,19-21H,4,6-7,10,12H2,(H,22,23)/t14?,15-,19-,20-/m0/s1
InChIKeyAXTPVZCUSPTNBW-BWBJWSAESA-N
XLogP3.71
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-9-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-9-yl]acetic acid?
The IUPAC name of 2-[(4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-9-yl]acetic acid (CID 70804122) is 2-[(4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-9-yl]acetic acid.
What is the SMILES notation for 2-[(4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-9-yl]acetic acid?
The canonical SMILES for 2-[(4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-9-yl]acetic acid is O=C(O)Cc1ccc2c(c1)[C@H]1OCCC[C@H]1[C@H](C1C=CC=CC1)N2.
What is the InChIKey of 2-[(4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-9-yl]acetic acid?
The InChIKey is AXTPVZCUSPTNBW-BWBJWSAESA-N. The full InChI is InChI=1S/C20H23NO3/c22-18(23)12-13-8-9-17-16(11-13)20-15(7-4-10-24-20)19(21-17)14-5-2-1-3-6-14/h1-3,5,8-9,11,14-15,19-21H,4,6-7,10,12H2,(H,22,23)/t14?,15-,19-,20-/m0/s1.
What are the key properties of 2-[(4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-9-yl]acetic acid?
2-[(4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-9-yl]acetic acid has a molecular weight of 325.41 g/mol, XLogP of 3.71, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aS,5S,10bS)-5-cyclohexa-2,4-dien-1-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-9-yl]acetic acid is sourced from PubChem (CID 70804122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).