(2S,4R,4aS,8R,8aR)-8-[(2R)-1-[(4-methoxyphenyl)methoxy]-3-methylbutan-2-yl]-4-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-6-methyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-ol

C35H50O5 — CID 11295813

IUPAC(2S,4R,4aS,8R,8aR)-8-[(2R)-1-[(4-methoxyphenyl)methoxy]-3-methylbutan-2-yl]-4-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-6-methyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-ol
SMILESCOc1ccc(COC[C@@H](C)[C@@H]2C[C@@H](O)C[C@H]3[C@@H]2C=C(C)C[C@H]3[C@H](COCc2ccc(OC)cc2)C(C)C)cc1
InChIInChI=1S/C35H50O5/c1-23(2)35(22-40-21-27-9-13-30(38-6)14-10-27)33-16-24(3)15-32-31(17-28(36)18-34(32)33)25(4)19-39-20-26-7-11-29(37-5)12-8-26/h7-15,23,25,28,31-36H,16-22H2,1-6H3/t25-,28-,31+,32-,33-,34+,35-/m1/s1
InChIKeyLGZGYVAWNJWMNC-INWOQVBVSA-N
MW550.78 g/mol
LogP7.32
Rot. Bonds13

About (2S,4R,4aS,8R,8aR)-8-[(2R)-1-[(4-methoxyphenyl)methoxy]-3-methylbutan-2-yl]-4-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-6-methyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-ol

(2S,4R,4aS,8R,8aR)-8-[(2R)-1-[(4-methoxyphenyl)methoxy]-3-methylbutan-2-yl]-4-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-6-methyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-ol (PubChem CID 11295813) has the molecular formula C35H50O5 and a molecular weight of 550.78 g/mol. Its IUPAC name is (2S,4R,4aS,8R,8aR)-8-[(2R)-1-[(4-methoxyphenyl)methoxy]-3-methylbutan-2-yl]-4-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-6-methyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-ol.

Molecular Properties

Compound Name(2S,4R,4aS,8R,8aR)-8-[(2R)-1-[(4-methoxyphenyl)methoxy]-3-methylbutan-2-yl]-4-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-6-methyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-ol
PubChem CID11295813
Molecular FormulaC35H50O5
Molecular Weight550.78 g/mol
Exact Mass550.37
IUPAC Name(2S,4R,4aS,8R,8aR)-8-[(2R)-1-[(4-methoxyphenyl)methoxy]-3-methylbutan-2-yl]-4-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-6-methyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-ol
SMILESCOc1ccc(COC[C@@H](C)[C@@H]2C[C@@H](O)C[C@H]3[C@@H]2C=C(C)C[C@H]3[C@H](COCc2ccc(OC)cc2)C(C)C)cc1
InChIInChI=1S/C35H50O5/c1-23(2)35(22-40-21-27-9-13-30(38-6)14-10-27)33-16-24(3)15-32-31(17-28(36)18-34(32)33)25(4)19-39-20-26-7-11-29(37-5)12-8-26/h7-15,23,25,28,31-36H,16-22H2,1-6H3/t25-,28-,31+,32-,33-,34+,35-/m1/s1
InChIKeyLGZGYVAWNJWMNC-INWOQVBVSA-N
XLogP7.32
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.78
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S,4R,4aS,8R,8aR)-8-[(2R)-1-[(4-methoxyphenyl)methoxy]-3-methylbutan-2-yl]-4-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-6-methyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-ol with MolForge

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Related Compounds

(1'R,4'aR,5'R,8'aS)-5'-[(2R)-1-[(4-methoxyphenyl)methoxy]-3-methylbutan-2-yl]-1'-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-7'-methylspiro[1,3-dioxolane-2,3'-2,4,4a,5,6,8a-hexahydro-1H-naphthalene]
CID 11307849
[(2S,4R,4aS,8R,8aR)-8-[(2R)-1-[(4-methoxyphenyl)methoxy]-3-methylbutan-2-yl]-4-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-6-methyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-yl] 4-nitrobenzoate
CID 11181582
(2R)-2-[(1R,4aS,5R,8aR)-5-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3-methyl-7-oxo-2,4a,5,6,8,8a-hexahydro-1H-naphthalen-1-yl]-3-methylbutanoic acid
CID 11487561
[(2R)-2-[(1'R,4'aS,5'R,8'aR)-5'-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3'-methylspiro[1,3-dioxolane-2,7'-2,4a,5,6,8,8a-hexahydro-1H-naphthalene]-1'-yl]-3-methylbutoxy]-tert-butyl-dimethylsilane
CID 10940921
(1'R,4'aR,5'R,8'aS)-1'-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-7'-methyl-5'-[(2R)-3-methyl-1-(4-methylphenyl)sulfonylbutan-2-yl]spiro[1,3-dioxolane-2,3'-2,4,4a,5,6,8a-hexahydro-1H-naphthalene]
CID 10984931
(2R,3S)-4-[(4-methoxyphenyl)methoxy]-3-[(4-methylphenyl)methoxy]butane-1,2-diol
CID 140633173
(2S,3R,5Z,7R,8S)-3-[(4-methoxyphenyl)methoxy]-5,7-dimethyl-8-[(2R)-1-phenylmethoxypropan-2-yl]-3,4,7,8-tetrahydro-2H-oxocine-2-carbaldehyde
CID 24796955
(2R,4S)-7-[(4-methoxyphenyl)methoxy]-2,4,6-trimethylheptan-1-ol
CID 71079760
(2R,3S)-2-amino-4-[(4-methoxyphenyl)methoxy]-3-methylbutan-1-ol
CID 10857567
(2R,3S)-3-[(4-bromophenyl)methoxy]-4-[(4-methoxyphenyl)methoxy]butan-2-ol
CID 141348712
(4S,5R)-6-[(4-methoxyphenyl)methoxy]-4-methylhex-2-yne-1,5-diol
CID 11747474
1,4-bis[(4-methoxyphenyl)methoxy]butan-2-ol
CID 14814213

Frequently Asked Questions

What is the IUPAC name of (2S,4R,4aS,8R,8aR)-8-[(2R)-1-[(4-methoxyphenyl)methoxy]-3-methylbutan-2-yl]-4-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-6-methyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-ol?
The IUPAC name of (2S,4R,4aS,8R,8aR)-8-[(2R)-1-[(4-methoxyphenyl)methoxy]-3-methylbutan-2-yl]-4-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-6-methyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-ol (CID 11295813) is (2S,4R,4aS,8R,8aR)-8-[(2R)-1-[(4-methoxyphenyl)methoxy]-3-methylbutan-2-yl]-4-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-6-methyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-ol.
What is the SMILES notation for (2S,4R,4aS,8R,8aR)-8-[(2R)-1-[(4-methoxyphenyl)methoxy]-3-methylbutan-2-yl]-4-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-6-methyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-ol?
The canonical SMILES for (2S,4R,4aS,8R,8aR)-8-[(2R)-1-[(4-methoxyphenyl)methoxy]-3-methylbutan-2-yl]-4-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-6-methyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-ol is COc1ccc(COC[C@@H](C)[C@@H]2C[C@@H](O)C[C@H]3[C@@H]2C=C(C)C[C@H]3[C@H](COCc2ccc(OC)cc2)C(C)C)cc1.
What is the InChIKey of (2S,4R,4aS,8R,8aR)-8-[(2R)-1-[(4-methoxyphenyl)methoxy]-3-methylbutan-2-yl]-4-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-6-methyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-ol?
The InChIKey is LGZGYVAWNJWMNC-INWOQVBVSA-N. The full InChI is InChI=1S/C35H50O5/c1-23(2)35(22-40-21-27-9-13-30(38-6)14-10-27)33-16-24(3)15-32-31(17-28(36)18-34(32)33)25(4)19-39-20-26-7-11-29(37-5)12-8-26/h7-15,23,25,28,31-36H,16-22H2,1-6H3/t25-,28-,31+,32-,33-,34+,35-/m1/s1.
What are the key properties of (2S,4R,4aS,8R,8aR)-8-[(2R)-1-[(4-methoxyphenyl)methoxy]-3-methylbutan-2-yl]-4-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-6-methyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-ol?
(2S,4R,4aS,8R,8aR)-8-[(2R)-1-[(4-methoxyphenyl)methoxy]-3-methylbutan-2-yl]-4-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-6-methyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-ol has a molecular weight of 550.78 g/mol, XLogP of 7.32, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,4aS,8R,8aR)-8-[(2R)-1-[(4-methoxyphenyl)methoxy]-3-methylbutan-2-yl]-4-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-6-methyl-1,2,3,4,4a,7,8,8a-octahydronaphthalen-2-ol is sourced from PubChem (CID 11295813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).