(3S,3aS,4aS,5S,8aR,9aR)-3-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one

C26H32ClNO3 — CID 162885087

IUPAC(3S,3aS,4aS,5S,8aR,9aR)-3-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
SMILESC[C@]12CCC[C@@]3(CO3)[C@H]1C[C@@H]1[C@@H](C2)OC(=O)[C@@H]1CN1CC=C(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H32ClNO3/c1-25-9-2-10-26(16-30-26)23(25)13-20-21(24(29)31-22(20)14-25)15-28-11-7-18(8-12-28)17-3-5-19(27)6-4-17/h3-7,20-23H,2,8-16H2,1H3/t20-,21+,22+,23-,25+,26+/m0/s1
InChIKeyQCNKAZWHIYYSCC-YQAGOHJNSA-N
MW442.00 g/mol
LogP4.96
Rot. Bonds3

About (3S,3aS,4aS,5S,8aR,9aR)-3-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one

(3S,3aS,4aS,5S,8aR,9aR)-3-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one (PubChem CID 162885087) has the molecular formula C26H32ClNO3 and a molecular weight of 442.00 g/mol. Its IUPAC name is (3S,3aS,4aS,5S,8aR,9aR)-3-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one.

Molecular Properties

Compound Name(3S,3aS,4aS,5S,8aR,9aR)-3-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
PubChem CID162885087
Molecular FormulaC26H32ClNO3
Molecular Weight442.00 g/mol
Exact Mass441.21
IUPAC Name(3S,3aS,4aS,5S,8aR,9aR)-3-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
SMILESC[C@]12CCC[C@@]3(CO3)[C@H]1C[C@@H]1[C@@H](C2)OC(=O)[C@@H]1CN1CC=C(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C26H32ClNO3/c1-25-9-2-10-26(16-30-26)23(25)13-20-21(24(29)31-22(20)14-25)15-28-11-7-18(8-12-28)17-3-5-19(27)6-4-17/h3-7,20-23H,2,8-16H2,1H3/t20-,21+,22+,23-,25+,26+/m0/s1
InChIKeyQCNKAZWHIYYSCC-YQAGOHJNSA-N
XLogP4.96
TPSA42.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.00
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (3S,3aS,4aS,5S,8aR,9aR)-3-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one with MolForge

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Related Compounds

(3S,3aR,4aR,5R,8aR,9aR)-3-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
CID 40826088
(3S,3aR,4aR,5S,8aR,9aR)-3-[[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
CID 11875619
(3R,3aR,4aR,8aR,9aR)-3-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 7095177
(3S,3aS,4aS,5S,8aR,9aR)-3-[[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
CID 163068971
(3R,3aR,4aS,5R,8aR,9aR)-8a-methyl-3-(pyrrolidin-1-ylmethyl)spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
CID 7094126
(3S,3aR,4aR,5S,8aR,9aR)-8a-methyl-3-(pyrrolidin-1-ylmethyl)spiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
CID 11876560
(3S,3aS,4aR,5S,8aR,9aR)-3-[[4-[(S)-(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
CID 163078009
(3S,3aR,4aR,5S,8aR,9aR)-3-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
CID 40872735
(3R,3aR,4aR,5S,8aR,9aR)-3-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
CID 25427305
(3R,3aR,4aR,5R,8aR,9aR)-3-[(4-ethylpiperazin-1-yl)methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
CID 28636919
(3R,3aR,4aS,5R,8aR,9aR)-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
CID 7083709
(3S,3aR,4aR,5S,8aR,9aR)-3-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
CID 40872743

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,4aS,5S,8aR,9aR)-3-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one?
The IUPAC name of (3S,3aS,4aS,5S,8aR,9aR)-3-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one (CID 162885087) is (3S,3aS,4aS,5S,8aR,9aR)-3-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one.
What is the SMILES notation for (3S,3aS,4aS,5S,8aR,9aR)-3-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one?
The canonical SMILES for (3S,3aS,4aS,5S,8aR,9aR)-3-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one is C[C@]12CCC[C@@]3(CO3)[C@H]1C[C@@H]1[C@@H](C2)OC(=O)[C@@H]1CN1CC=C(c2ccc(Cl)cc2)CC1.
What is the InChIKey of (3S,3aS,4aS,5S,8aR,9aR)-3-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one?
The InChIKey is QCNKAZWHIYYSCC-YQAGOHJNSA-N. The full InChI is InChI=1S/C26H32ClNO3/c1-25-9-2-10-26(16-30-26)23(25)13-20-21(24(29)31-22(20)14-25)15-28-11-7-18(8-12-28)17-3-5-19(27)6-4-17/h3-7,20-23H,2,8-16H2,1H3/t20-,21+,22+,23-,25+,26+/m0/s1.
What are the key properties of (3S,3aS,4aS,5S,8aR,9aR)-3-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one?
(3S,3aS,4aS,5S,8aR,9aR)-3-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one has a molecular weight of 442.00 g/mol, XLogP of 4.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,4aS,5S,8aR,9aR)-3-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one is sourced from PubChem (CID 162885087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).