(3aS,4R,9bR)-8-phenylmethoxy-4-(4-phenylmethoxyphenyl)-2-propylidene-3,3a,4,9b-tetrahydro-1H-cyclopenta[c]chromene

C35H34O3 — CID 91206033

IUPAC(3aS,4R,9bR)-8-phenylmethoxy-4-(4-phenylmethoxyphenyl)-2-propylidene-3,3a,4,9b-tetrahydro-1H-cyclopenta[c]chromene
SMILESCCC=C1C[C@H]2[C@@H](C1)c1cc(OCc3ccccc3)ccc1O[C@H]2c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C35H34O3/c1-2-9-27-20-31-32-22-30(37-24-26-12-7-4-8-13-26)18-19-34(32)38-35(33(31)21-27)28-14-16-29(17-15-28)36-23-25-10-5-3-6-11-25/h3-19,22,31,33,35H,2,20-21,23-24H2,1H3/t31-,33-,35-/m0/s1
InChIKeyCZJYUNHTTOOQOS-YXSDWHQUSA-N
MW502.65 g/mol
LogP8.81
Rot. Bonds8

About (3aS,4R,9bR)-8-phenylmethoxy-4-(4-phenylmethoxyphenyl)-2-propylidene-3,3a,4,9b-tetrahydro-1H-cyclopenta[c]chromene

(3aS,4R,9bR)-8-phenylmethoxy-4-(4-phenylmethoxyphenyl)-2-propylidene-3,3a,4,9b-tetrahydro-1H-cyclopenta[c]chromene (PubChem CID 91206033) has the molecular formula C35H34O3 and a molecular weight of 502.65 g/mol. Its IUPAC name is (3aS,4R,9bR)-8-phenylmethoxy-4-(4-phenylmethoxyphenyl)-2-propylidene-3,3a,4,9b-tetrahydro-1H-cyclopenta[c]chromene.

Molecular Properties

Compound Name(3aS,4R,9bR)-8-phenylmethoxy-4-(4-phenylmethoxyphenyl)-2-propylidene-3,3a,4,9b-tetrahydro-1H-cyclopenta[c]chromene
PubChem CID91206033
Molecular FormulaC35H34O3
Molecular Weight502.65 g/mol
Exact Mass502.25
IUPAC Name(3aS,4R,9bR)-8-phenylmethoxy-4-(4-phenylmethoxyphenyl)-2-propylidene-3,3a,4,9b-tetrahydro-1H-cyclopenta[c]chromene
SMILESCCC=C1C[C@H]2[C@@H](C1)c1cc(OCc3ccccc3)ccc1O[C@H]2c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C35H34O3/c1-2-9-27-20-31-32-22-30(37-24-26-12-7-4-8-13-26)18-19-34(32)38-35(33(31)21-27)28-14-16-29(17-15-28)36-23-25-10-5-3-6-11-25/h3-19,22,31,33,35H,2,20-21,23-24H2,1H3/t31-,33-,35-/m0/s1
InChIKeyCZJYUNHTTOOQOS-YXSDWHQUSA-N
XLogP8.81
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.65
LogP ≤ 58.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-phenylmethoxy-2-propyl-2,3-dihydro-1-benzofuran-3-amine
CID 83039045
8-(methoxymethoxy)-4-[4-(methoxymethoxy)phenyl]-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-2-ol
CID 68706007
(2R)-6-phenylmethoxy-2-(4-phenylmethoxyphenyl)-3,4-dihydro-2H-chromene
CID 142956928
2-methylidene-8-phenylmethoxy-1,3,3a,9b-tetrahydrocyclopenta[c]chromen-4-one
CID 68706233
1-[(2R)-2-methylcyclopropyl]-4-phenylmethoxybenzene
CID 121309338
methyl (2S,3S)-5-(3-methoxy-3-oxoprop-1-enyl)-2-(4-phenylmethoxyphenyl)-2,3-dihydro-1-benzofuran-3-carboxylate
CID 66721905
(4aR,10bS)-9-phenylmethoxy-4-propyl-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b]pyridine
CID 18603943
(1S,9S)-5,13-bis(phenylmethoxy)-17-oxatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaene
CID 101036078
(4S)-6-phenylmethoxy-3,4-dihydro-2H-chromen-4-ol
CID 79014406
cis-(1R,2R)-2-(4-phenylmethoxyphenyl)cyclopropan-1-amine
CID 51888240
1-[(1S,2R)-2-bromocyclopropyl]-4-phenylmethoxybenzene
CID 130539986
(2R,4aS,10bS)-5,5-dimethyl-2-phenyl-9-phenylmethoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene
CID 110146068

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,9bR)-8-phenylmethoxy-4-(4-phenylmethoxyphenyl)-2-propylidene-3,3a,4,9b-tetrahydro-1H-cyclopenta[c]chromene?
The IUPAC name of (3aS,4R,9bR)-8-phenylmethoxy-4-(4-phenylmethoxyphenyl)-2-propylidene-3,3a,4,9b-tetrahydro-1H-cyclopenta[c]chromene (CID 91206033) is (3aS,4R,9bR)-8-phenylmethoxy-4-(4-phenylmethoxyphenyl)-2-propylidene-3,3a,4,9b-tetrahydro-1H-cyclopenta[c]chromene.
What is the SMILES notation for (3aS,4R,9bR)-8-phenylmethoxy-4-(4-phenylmethoxyphenyl)-2-propylidene-3,3a,4,9b-tetrahydro-1H-cyclopenta[c]chromene?
The canonical SMILES for (3aS,4R,9bR)-8-phenylmethoxy-4-(4-phenylmethoxyphenyl)-2-propylidene-3,3a,4,9b-tetrahydro-1H-cyclopenta[c]chromene is CCC=C1C[C@H]2[C@@H](C1)c1cc(OCc3ccccc3)ccc1O[C@H]2c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of (3aS,4R,9bR)-8-phenylmethoxy-4-(4-phenylmethoxyphenyl)-2-propylidene-3,3a,4,9b-tetrahydro-1H-cyclopenta[c]chromene?
The InChIKey is CZJYUNHTTOOQOS-YXSDWHQUSA-N. The full InChI is InChI=1S/C35H34O3/c1-2-9-27-20-31-32-22-30(37-24-26-12-7-4-8-13-26)18-19-34(32)38-35(33(31)21-27)28-14-16-29(17-15-28)36-23-25-10-5-3-6-11-25/h3-19,22,31,33,35H,2,20-21,23-24H2,1H3/t31-,33-,35-/m0/s1.
What are the key properties of (3aS,4R,9bR)-8-phenylmethoxy-4-(4-phenylmethoxyphenyl)-2-propylidene-3,3a,4,9b-tetrahydro-1H-cyclopenta[c]chromene?
(3aS,4R,9bR)-8-phenylmethoxy-4-(4-phenylmethoxyphenyl)-2-propylidene-3,3a,4,9b-tetrahydro-1H-cyclopenta[c]chromene has a molecular weight of 502.65 g/mol, XLogP of 8.81, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,9bR)-8-phenylmethoxy-4-(4-phenylmethoxyphenyl)-2-propylidene-3,3a,4,9b-tetrahydro-1H-cyclopenta[c]chromene is sourced from PubChem (CID 91206033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).