(4aR,8R,8aR)-8-[[2,5-bis(phenylmethoxy)phenyl]methyl]-4,4,8a-trimethyl-7-methylidene-2,3,4a,5,6,8-hexahydro-1H-naphthalene

C35H42O2 — CID 11488798

IUPAC(4aR,8R,8aR)-8-[[2,5-bis(phenylmethoxy)phenyl]methyl]-4,4,8a-trimethyl-7-methylidene-2,3,4a,5,6,8-hexahydro-1H-naphthalene
SMILESC=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1Cc1cc(OCc2ccccc2)ccc1OCc1ccccc1
InChIInChI=1S/C35H42O2/c1-26-16-19-33-34(2,3)20-11-21-35(33,4)31(26)23-29-22-30(36-24-27-12-7-5-8-13-27)17-18-32(29)37-25-28-14-9-6-10-15-28/h5-10,12-15,17-18,22,31,33H,1,11,16,19-21,23-25H2,2-4H3/t31-,33-,35+/m1/s1
InChIKeyGAWPTIYKDHIHPJ-LLMATUJJSA-N
MW494.72 g/mol
LogP9.19
Rot. Bonds8

About (4aR,8R,8aR)-8-[[2,5-bis(phenylmethoxy)phenyl]methyl]-4,4,8a-trimethyl-7-methylidene-2,3,4a,5,6,8-hexahydro-1H-naphthalene

(4aR,8R,8aR)-8-[[2,5-bis(phenylmethoxy)phenyl]methyl]-4,4,8a-trimethyl-7-methylidene-2,3,4a,5,6,8-hexahydro-1H-naphthalene (PubChem CID 11488798) has the molecular formula C35H42O2 and a molecular weight of 494.72 g/mol. Its IUPAC name is (4aR,8R,8aR)-8-[[2,5-bis(phenylmethoxy)phenyl]methyl]-4,4,8a-trimethyl-7-methylidene-2,3,4a,5,6,8-hexahydro-1H-naphthalene.

Molecular Properties

Compound Name(4aR,8R,8aR)-8-[[2,5-bis(phenylmethoxy)phenyl]methyl]-4,4,8a-trimethyl-7-methylidene-2,3,4a,5,6,8-hexahydro-1H-naphthalene
PubChem CID11488798
Molecular FormulaC35H42O2
Molecular Weight494.72 g/mol
Exact Mass494.32
IUPAC Name(4aR,8R,8aR)-8-[[2,5-bis(phenylmethoxy)phenyl]methyl]-4,4,8a-trimethyl-7-methylidene-2,3,4a,5,6,8-hexahydro-1H-naphthalene
SMILESC=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1Cc1cc(OCc2ccccc2)ccc1OCc1ccccc1
InChIInChI=1S/C35H42O2/c1-26-16-19-33-34(2,3)20-11-21-35(33,4)31(26)23-29-22-30(36-24-27-12-7-5-8-13-27)17-18-32(29)37-25-28-14-9-6-10-15-28/h5-10,12-15,17-18,22,31,33H,1,11,16,19-21,23-25H2,2-4H3/t31-,33-,35+/m1/s1
InChIKeyGAWPTIYKDHIHPJ-LLMATUJJSA-N
XLogP9.19
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.72
LogP ≤ 59.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4aR,8R,8aR)-8-[[2,5-bis(phenylmethoxy)phenyl]methyl]-4,4,8a-trimethyl-7-methylidene-2,3,4a,5,6,8-hexahydro-1H-naphthalene with MolForge

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Related Compounds

3-[(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methyl]pyran-4-one
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(2S,4aR,5S,8aR)-5-[(2,5-dimethoxyphenyl)methyl]-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol
CID 11451205
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CID 638504
(2S,4aR,5S,8aR)-5-benzyl-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol
CID 11220259
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CID 11121904
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CID 11039635
2-[2,5-bis(phenylmethoxy)phenyl]acetic acid
CID 14802088
(6aS,12aR,12bS)-4,4,12b-trimethyl-9,10-bis(phenylmethoxy)-6a-(phenylselanylmethyl)-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthene
CID 11006871
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CID 170864797
(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
1,1,4,4-tetramethyl-6-phenylmethoxy-2,3-dihydronaphthalene
CID 91488860
[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy-tert-butyl-dimethylsilanuide
CID 159817913

Frequently Asked Questions

What is the IUPAC name of (4aR,8R,8aR)-8-[[2,5-bis(phenylmethoxy)phenyl]methyl]-4,4,8a-trimethyl-7-methylidene-2,3,4a,5,6,8-hexahydro-1H-naphthalene?
The IUPAC name of (4aR,8R,8aR)-8-[[2,5-bis(phenylmethoxy)phenyl]methyl]-4,4,8a-trimethyl-7-methylidene-2,3,4a,5,6,8-hexahydro-1H-naphthalene (CID 11488798) is (4aR,8R,8aR)-8-[[2,5-bis(phenylmethoxy)phenyl]methyl]-4,4,8a-trimethyl-7-methylidene-2,3,4a,5,6,8-hexahydro-1H-naphthalene.
What is the SMILES notation for (4aR,8R,8aR)-8-[[2,5-bis(phenylmethoxy)phenyl]methyl]-4,4,8a-trimethyl-7-methylidene-2,3,4a,5,6,8-hexahydro-1H-naphthalene?
The canonical SMILES for (4aR,8R,8aR)-8-[[2,5-bis(phenylmethoxy)phenyl]methyl]-4,4,8a-trimethyl-7-methylidene-2,3,4a,5,6,8-hexahydro-1H-naphthalene is C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1Cc1cc(OCc2ccccc2)ccc1OCc1ccccc1.
What is the InChIKey of (4aR,8R,8aR)-8-[[2,5-bis(phenylmethoxy)phenyl]methyl]-4,4,8a-trimethyl-7-methylidene-2,3,4a,5,6,8-hexahydro-1H-naphthalene?
The InChIKey is GAWPTIYKDHIHPJ-LLMATUJJSA-N. The full InChI is InChI=1S/C35H42O2/c1-26-16-19-33-34(2,3)20-11-21-35(33,4)31(26)23-29-22-30(36-24-27-12-7-5-8-13-27)17-18-32(29)37-25-28-14-9-6-10-15-28/h5-10,12-15,17-18,22,31,33H,1,11,16,19-21,23-25H2,2-4H3/t31-,33-,35+/m1/s1.
What are the key properties of (4aR,8R,8aR)-8-[[2,5-bis(phenylmethoxy)phenyl]methyl]-4,4,8a-trimethyl-7-methylidene-2,3,4a,5,6,8-hexahydro-1H-naphthalene?
(4aR,8R,8aR)-8-[[2,5-bis(phenylmethoxy)phenyl]methyl]-4,4,8a-trimethyl-7-methylidene-2,3,4a,5,6,8-hexahydro-1H-naphthalene has a molecular weight of 494.72 g/mol, XLogP of 9.19, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8R,8aR)-8-[[2,5-bis(phenylmethoxy)phenyl]methyl]-4,4,8a-trimethyl-7-methylidene-2,3,4a,5,6,8-hexahydro-1H-naphthalene is sourced from PubChem (CID 11488798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).