(4aS,5S,6S,8aR)-5-[[2,5-bis(phenylmethoxy)phenyl]methyl]-5,6-dimethyl-2,3,4,4a,6,8a-hexahydronaphthalen-1-one

C33H36O3 — CID 56926963

IUPAC(4aS,5S,6S,8aR)-5-[[2,5-bis(phenylmethoxy)phenyl]methyl]-5,6-dimethyl-2,3,4,4a,6,8a-hexahydronaphthalen-1-one
SMILESC[C@H]1C=C[C@H]2C(=O)CCC[C@@H]2[C@@]1(C)Cc1cc(OCc2ccccc2)ccc1OCc1ccccc1
InChIInChI=1S/C33H36O3/c1-24-16-18-29-30(14-9-15-31(29)34)33(24,2)21-27-20-28(35-22-25-10-5-3-6-11-25)17-19-32(27)36-23-26-12-7-4-8-13-26/h3-8,10-13,16-20,24,29-30H,9,14-15,21-23H2,1-2H3/t24-,29+,30-,33-/m0/s1
InChIKeyGJXQGWNCIUORQC-MJHJNNAXSA-N
MW480.65 g/mol
LogP7.58
Rot. Bonds8

About (4aS,5S,6S,8aR)-5-[[2,5-bis(phenylmethoxy)phenyl]methyl]-5,6-dimethyl-2,3,4,4a,6,8a-hexahydronaphthalen-1-one

(4aS,5S,6S,8aR)-5-[[2,5-bis(phenylmethoxy)phenyl]methyl]-5,6-dimethyl-2,3,4,4a,6,8a-hexahydronaphthalen-1-one (PubChem CID 56926963) has the molecular formula C33H36O3 and a molecular weight of 480.65 g/mol. Its IUPAC name is (4aS,5S,6S,8aR)-5-[[2,5-bis(phenylmethoxy)phenyl]methyl]-5,6-dimethyl-2,3,4,4a,6,8a-hexahydronaphthalen-1-one.

Molecular Properties

Compound Name(4aS,5S,6S,8aR)-5-[[2,5-bis(phenylmethoxy)phenyl]methyl]-5,6-dimethyl-2,3,4,4a,6,8a-hexahydronaphthalen-1-one
PubChem CID56926963
Molecular FormulaC33H36O3
Molecular Weight480.65 g/mol
Exact Mass480.27
IUPAC Name(4aS,5S,6S,8aR)-5-[[2,5-bis(phenylmethoxy)phenyl]methyl]-5,6-dimethyl-2,3,4,4a,6,8a-hexahydronaphthalen-1-one
SMILESC[C@H]1C=C[C@H]2C(=O)CCC[C@@H]2[C@@]1(C)Cc1cc(OCc2ccccc2)ccc1OCc1ccccc1
InChIInChI=1S/C33H36O3/c1-24-16-18-29-30(14-9-15-31(29)34)33(24,2)21-27-20-28(35-22-25-10-5-3-6-11-25)17-19-32(27)36-23-26-12-7-4-8-13-26/h3-8,10-13,16-20,24,29-30H,9,14-15,21-23H2,1-2H3/t24-,29+,30-,33-/m0/s1
InChIKeyGJXQGWNCIUORQC-MJHJNNAXSA-N
XLogP7.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.65
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4aS,5S,6S,8aR)-5-[[2,5-bis(phenylmethoxy)phenyl]methyl]-5,6-dimethyl-2,3,4,4a,6,8a-hexahydronaphthalen-1-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (4aS,5S,6S,8aR)-5-[[2,5-bis(phenylmethoxy)phenyl]methyl]-5,6-dimethyl-2,3,4,4a,6,8a-hexahydronaphthalen-1-one?
The IUPAC name of (4aS,5S,6S,8aR)-5-[[2,5-bis(phenylmethoxy)phenyl]methyl]-5,6-dimethyl-2,3,4,4a,6,8a-hexahydronaphthalen-1-one (CID 56926963) is (4aS,5S,6S,8aR)-5-[[2,5-bis(phenylmethoxy)phenyl]methyl]-5,6-dimethyl-2,3,4,4a,6,8a-hexahydronaphthalen-1-one.
What is the SMILES notation for (4aS,5S,6S,8aR)-5-[[2,5-bis(phenylmethoxy)phenyl]methyl]-5,6-dimethyl-2,3,4,4a,6,8a-hexahydronaphthalen-1-one?
The canonical SMILES for (4aS,5S,6S,8aR)-5-[[2,5-bis(phenylmethoxy)phenyl]methyl]-5,6-dimethyl-2,3,4,4a,6,8a-hexahydronaphthalen-1-one is C[C@H]1C=C[C@H]2C(=O)CCC[C@@H]2[C@@]1(C)Cc1cc(OCc2ccccc2)ccc1OCc1ccccc1.
What is the InChIKey of (4aS,5S,6S,8aR)-5-[[2,5-bis(phenylmethoxy)phenyl]methyl]-5,6-dimethyl-2,3,4,4a,6,8a-hexahydronaphthalen-1-one?
The InChIKey is GJXQGWNCIUORQC-MJHJNNAXSA-N. The full InChI is InChI=1S/C33H36O3/c1-24-16-18-29-30(14-9-15-31(29)34)33(24,2)21-27-20-28(35-22-25-10-5-3-6-11-25)17-19-32(27)36-23-26-12-7-4-8-13-26/h3-8,10-13,16-20,24,29-30H,9,14-15,21-23H2,1-2H3/t24-,29+,30-,33-/m0/s1.
What are the key properties of (4aS,5S,6S,8aR)-5-[[2,5-bis(phenylmethoxy)phenyl]methyl]-5,6-dimethyl-2,3,4,4a,6,8a-hexahydronaphthalen-1-one?
(4aS,5S,6S,8aR)-5-[[2,5-bis(phenylmethoxy)phenyl]methyl]-5,6-dimethyl-2,3,4,4a,6,8a-hexahydronaphthalen-1-one has a molecular weight of 480.65 g/mol, XLogP of 7.58, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5S,6S,8aR)-5-[[2,5-bis(phenylmethoxy)phenyl]methyl]-5,6-dimethyl-2,3,4,4a,6,8a-hexahydronaphthalen-1-one is sourced from PubChem (CID 56926963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).