(4S,4aS,6S,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-phenylmethoxyspiro[1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6,3'-2,4-dihydro-1H-naphthalene]-7-one

C36H37NO4 — CID 15969474

IUPAC(4S,4aS,6S,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-phenylmethoxyspiro[1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6,3'-2,4-dihydro-1H-naphthalene]-7-one
SMILESO=C1[C@@H]2Oc3c(OCc4ccccc4)ccc4c3[C@@]23CCN(CC2CC2)[C@@H](C4)[C@]3(O)C[C@@]12CCc1ccccc1C2
InChIInChI=1S/C36H37NO4/c38-32-33-35-16-17-37(20-23-10-11-23)29(36(35,39)22-34(32)15-14-25-8-4-5-9-27(25)19-34)18-26-12-13-28(31(41-33)30(26)35)40-21-24-6-2-1-3-7-24/h1-9,12-13,23,29,33,39H,10-11,14-22H2/t29-,33-,34-,35-,36+/m0/s1
InChIKeyPQFKPEGTFDAMSG-BFTBKTNJSA-N
MW547.70 g/mol
LogP5.18
Rot. Bonds5

About (4S,4aS,6S,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-phenylmethoxyspiro[1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6,3'-2,4-dihydro-1H-naphthalene]-7-one

(4S,4aS,6S,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-phenylmethoxyspiro[1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6,3'-2,4-dihydro-1H-naphthalene]-7-one (PubChem CID 15969474) has the molecular formula C36H37NO4 and a molecular weight of 547.70 g/mol. Its IUPAC name is (4S,4aS,6S,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-phenylmethoxyspiro[1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6,3'-2,4-dihydro-1H-naphthalene]-7-one.

Molecular Properties

Compound Name(4S,4aS,6S,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-phenylmethoxyspiro[1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6,3'-2,4-dihydro-1H-naphthalene]-7-one
PubChem CID15969474
Molecular FormulaC36H37NO4
Molecular Weight547.70 g/mol
Exact Mass547.27
IUPAC Name(4S,4aS,6S,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-phenylmethoxyspiro[1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6,3'-2,4-dihydro-1H-naphthalene]-7-one
SMILESO=C1[C@@H]2Oc3c(OCc4ccccc4)ccc4c3[C@@]23CCN(CC2CC2)[C@@H](C4)[C@]3(O)C[C@@]12CCc1ccccc1C2
InChIInChI=1S/C36H37NO4/c38-32-33-35-16-17-37(20-23-10-11-23)29(36(35,39)22-34(32)15-14-25-8-4-5-9-27(25)19-34)18-26-12-13-28(31(41-33)30(26)35)40-21-24-6-2-1-3-7-24/h1-9,12-13,23,29,33,39H,10-11,14-22H2/t29-,33-,34-,35-,36+/m0/s1
InChIKeyPQFKPEGTFDAMSG-BFTBKTNJSA-N
XLogP5.18
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.70
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4S,4aS,6S,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-phenylmethoxyspiro[1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6,3'-2,4-dihydro-1H-naphthalene]-7-one with MolForge

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Related Compounds

(4S,4aS,6R,7aR,12bS)-4a-hydroxy-3-methyl-9-phenylmethoxyspiro[1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6,3'-2,4-dihydro-1H-naphthalene]-7-one
CID 15970504
(4aS)-3-(cyclopropylmethyl)-4a-hydroxy-9-phenylmethoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 59129729
(4R,4aS,12bS)-3-(cyclopropylmethyl)-6-(dimethylaminomethylidene)-4a-hydroxy-9-phenylmethoxy-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 68814116
(4R,4aS,12bS)-3-(cyclopropylmethyl)-7-methoxy-9-phenylmethoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
CID 68812409
1-[(4R,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-phenylmethoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]-3-benzoylpyrrolidin-2-one
CID 69300343
(1S,2S,13R,21R)-22-(cyclopropylmethyl)-6-phenylmethoxy-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5(10),6,8,15,17,19(25)-heptaene-2,16-diol
CID 10649641
bis[(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] carbonate
CID 10078491
22-(cyclopropylmethyl)-16-(2-phenylethoxy)-14-oxa-11,22-diazaheptacyclo[13.9.1.01,13.02,21.04,12.05,10.019,25]pentacosa-4(12),5,7,9,15,17,19(25)-heptaen-2-ol
CID 56664760
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-phenyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 5471386
(4R,4aS,7S,7aS,12bS)-3-(cyclopropylmethyl)-7-[(4-methylphenyl)sulfonylmethyl]-9-phenylmethoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
CID 68805369
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;phenylmethanol
CID 69103670
1-[(1R,2S,6R,14R,15R)-5-(cyclopropylmethyl)-15-methoxy-11-phenylmethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11,18-tetraen-16-yl]ethanone
CID 151048922

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,6S,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-phenylmethoxyspiro[1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6,3'-2,4-dihydro-1H-naphthalene]-7-one?
The IUPAC name of (4S,4aS,6S,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-phenylmethoxyspiro[1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6,3'-2,4-dihydro-1H-naphthalene]-7-one (CID 15969474) is (4S,4aS,6S,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-phenylmethoxyspiro[1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6,3'-2,4-dihydro-1H-naphthalene]-7-one.
What is the SMILES notation for (4S,4aS,6S,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-phenylmethoxyspiro[1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6,3'-2,4-dihydro-1H-naphthalene]-7-one?
The canonical SMILES for (4S,4aS,6S,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-phenylmethoxyspiro[1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6,3'-2,4-dihydro-1H-naphthalene]-7-one is O=C1[C@@H]2Oc3c(OCc4ccccc4)ccc4c3[C@@]23CCN(CC2CC2)[C@@H](C4)[C@]3(O)C[C@@]12CCc1ccccc1C2.
What is the InChIKey of (4S,4aS,6S,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-phenylmethoxyspiro[1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6,3'-2,4-dihydro-1H-naphthalene]-7-one?
The InChIKey is PQFKPEGTFDAMSG-BFTBKTNJSA-N. The full InChI is InChI=1S/C36H37NO4/c38-32-33-35-16-17-37(20-23-10-11-23)29(36(35,39)22-34(32)15-14-25-8-4-5-9-27(25)19-34)18-26-12-13-28(31(41-33)30(26)35)40-21-24-6-2-1-3-7-24/h1-9,12-13,23,29,33,39H,10-11,14-22H2/t29-,33-,34-,35-,36+/m0/s1.
What are the key properties of (4S,4aS,6S,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-phenylmethoxyspiro[1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6,3'-2,4-dihydro-1H-naphthalene]-7-one?
(4S,4aS,6S,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-phenylmethoxyspiro[1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6,3'-2,4-dihydro-1H-naphthalene]-7-one has a molecular weight of 547.70 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,6S,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-phenylmethoxyspiro[1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6,3'-2,4-dihydro-1H-naphthalene]-7-one is sourced from PubChem (CID 15969474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).