benzyl N-[(1S,3S,3aR,8bS)-3a-(4-chlorophenyl)-1,8b-dihydroxy-3-(1-methylcyclohexa-2,4-dien-1-yl)-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-6-yl]carbamate

C32H30ClNO5 — CID 163835388

IUPACbenzyl N-[(1S,3S,3aR,8bS)-3a-(4-chlorophenyl)-1,8b-dihydroxy-3-(1-methylcyclohexa-2,4-dien-1-yl)-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-6-yl]carbamate
SMILESCC1([C@@H]2C[C@H](O)[C@@]3(O)c4ccc(NC(=O)OCc5ccccc5)cc4O[C@@]23c2ccc(Cl)cc2)C=CC=CC1
InChIInChI=1S/C32H30ClNO5/c1-30(16-6-3-7-17-30)27-19-28(35)31(37)25-15-14-24(34-29(36)38-20-21-8-4-2-5-9-21)18-26(25)39-32(27,31)22-10-12-23(33)13-11-22/h2-16,18,27-28,35,37H,17,19-20H2,1H3,(H,34,36)/t27-,28-,30?,31-,32-/m0/s1
InChIKeyOHHMXQRKXTYRRZ-DRXBXFHCSA-N
MW544.05 g/mol
LogP6.47
Rot. Bonds5

About benzyl N-[(1S,3S,3aR,8bS)-3a-(4-chlorophenyl)-1,8b-dihydroxy-3-(1-methylcyclohexa-2,4-dien-1-yl)-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-6-yl]carbamate

benzyl N-[(1S,3S,3aR,8bS)-3a-(4-chlorophenyl)-1,8b-dihydroxy-3-(1-methylcyclohexa-2,4-dien-1-yl)-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-6-yl]carbamate (PubChem CID 163835388) has the molecular formula C32H30ClNO5 and a molecular weight of 544.05 g/mol. Its IUPAC name is benzyl N-[(1S,3S,3aR,8bS)-3a-(4-chlorophenyl)-1,8b-dihydroxy-3-(1-methylcyclohexa-2,4-dien-1-yl)-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-6-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S,3S,3aR,8bS)-3a-(4-chlorophenyl)-1,8b-dihydroxy-3-(1-methylcyclohexa-2,4-dien-1-yl)-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-6-yl]carbamate
PubChem CID163835388
Molecular FormulaC32H30ClNO5
Molecular Weight544.05 g/mol
Exact Mass543.18
IUPAC Namebenzyl N-[(1S,3S,3aR,8bS)-3a-(4-chlorophenyl)-1,8b-dihydroxy-3-(1-methylcyclohexa-2,4-dien-1-yl)-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-6-yl]carbamate
SMILESCC1([C@@H]2C[C@H](O)[C@@]3(O)c4ccc(NC(=O)OCc5ccccc5)cc4O[C@@]23c2ccc(Cl)cc2)C=CC=CC1
InChIInChI=1S/C32H30ClNO5/c1-30(16-6-3-7-17-30)27-19-28(35)31(37)25-15-14-24(34-29(36)38-20-21-8-4-2-5-9-21)18-26(25)39-32(27,31)22-10-12-23(33)13-11-22/h2-16,18,27-28,35,37H,17,19-20H2,1H3,(H,34,36)/t27-,28-,30?,31-,32-/m0/s1
InChIKeyOHHMXQRKXTYRRZ-DRXBXFHCSA-N
XLogP6.47
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.05
LogP ≤ 56.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze benzyl N-[(1S,3S,3aR,8bS)-3a-(4-chlorophenyl)-1,8b-dihydroxy-3-(1-methylcyclohexa-2,4-dien-1-yl)-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-6-yl]carbamate with MolForge

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Related Compounds

(1S,3R,3aS,8bR)-3a-(4-chlorophenyl)-3-phenyl-6-phenylmethoxy-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol
CID 91483869
3a-(4-chlorophenyl)-6-(2-methoxyethoxy)-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol
CID 46219536
(1S,3R,3aS,8bR)-3a-(4-chlorophenyl)-6-[2-(diethylamino)ethoxy]-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol
CID 123782942
benzyl N-[4-(2-methyl-1,3-dithian-2-yl)phenyl]carbamate
CID 102480888
benzyl N-[3-fluoro-4-(3-hydroxythiolan-3-yl)phenyl]carbamate
CID 140988545
benzyl N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]carbamate
CID 51351978
benzyl N-(4-amino-3-methoxyphenyl)carbamate
CID 154476991
ethyl 1-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]cyclopropane-1-carboxylate
CID 67154749
benzyl N-(3,5-dichloro-4-hydroxyphenyl)carbamate
CID 22048547
(1S,3R,3aS,8bR)-3a-(4-chlorophenyl)-3-phenyl-6-(3-pyrrolidin-1-ylpropoxy)-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-1,8b-diol
CID 90946662
benzyl N-(4-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)carbamate
CID 110639583
(1R,2R,3S,3aR,8bS)-3a-(4-chlorophenyl)-6-ethoxy-1,8b-dihydroxy-N,N-dimethyl-3-phenyl-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-2-carboxamide
CID 11620184

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S,3S,3aR,8bS)-3a-(4-chlorophenyl)-1,8b-dihydroxy-3-(1-methylcyclohexa-2,4-dien-1-yl)-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-6-yl]carbamate?
The IUPAC name of benzyl N-[(1S,3S,3aR,8bS)-3a-(4-chlorophenyl)-1,8b-dihydroxy-3-(1-methylcyclohexa-2,4-dien-1-yl)-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-6-yl]carbamate (CID 163835388) is benzyl N-[(1S,3S,3aR,8bS)-3a-(4-chlorophenyl)-1,8b-dihydroxy-3-(1-methylcyclohexa-2,4-dien-1-yl)-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-6-yl]carbamate.
What is the SMILES notation for benzyl N-[(1S,3S,3aR,8bS)-3a-(4-chlorophenyl)-1,8b-dihydroxy-3-(1-methylcyclohexa-2,4-dien-1-yl)-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-6-yl]carbamate?
The canonical SMILES for benzyl N-[(1S,3S,3aR,8bS)-3a-(4-chlorophenyl)-1,8b-dihydroxy-3-(1-methylcyclohexa-2,4-dien-1-yl)-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-6-yl]carbamate is CC1([C@@H]2C[C@H](O)[C@@]3(O)c4ccc(NC(=O)OCc5ccccc5)cc4O[C@@]23c2ccc(Cl)cc2)C=CC=CC1.
What is the InChIKey of benzyl N-[(1S,3S,3aR,8bS)-3a-(4-chlorophenyl)-1,8b-dihydroxy-3-(1-methylcyclohexa-2,4-dien-1-yl)-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-6-yl]carbamate?
The InChIKey is OHHMXQRKXTYRRZ-DRXBXFHCSA-N. The full InChI is InChI=1S/C32H30ClNO5/c1-30(16-6-3-7-17-30)27-19-28(35)31(37)25-15-14-24(34-29(36)38-20-21-8-4-2-5-9-21)18-26(25)39-32(27,31)22-10-12-23(33)13-11-22/h2-16,18,27-28,35,37H,17,19-20H2,1H3,(H,34,36)/t27-,28-,30?,31-,32-/m0/s1.
What are the key properties of benzyl N-[(1S,3S,3aR,8bS)-3a-(4-chlorophenyl)-1,8b-dihydroxy-3-(1-methylcyclohexa-2,4-dien-1-yl)-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-6-yl]carbamate?
benzyl N-[(1S,3S,3aR,8bS)-3a-(4-chlorophenyl)-1,8b-dihydroxy-3-(1-methylcyclohexa-2,4-dien-1-yl)-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-6-yl]carbamate has a molecular weight of 544.05 g/mol, XLogP of 6.47, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S,3S,3aR,8bS)-3a-(4-chlorophenyl)-1,8b-dihydroxy-3-(1-methylcyclohexa-2,4-dien-1-yl)-2,3-dihydro-1H-cyclopenta[b][1]benzofuran-6-yl]carbamate is sourced from PubChem (CID 163835388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).