(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]

C37H52O6 — CID 11307849

IUPAC(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]
SMILESCOc1ccc(COC[C@@H](C)[C@@H]2CC3(C[C@H]4[C@@H]2C=C(C)C[C@H]4[C@H](COCc2ccc(OC)cc2)C(C)C)OCCO3)cc1
InChIInChI=1S/C37H52O6/c1-25(2)36(24-41-23-29-9-13-31(39-6)14-10-29)33-18-26(3)17-32-34(19-37(20-35(32)33)42-15-16-43-37)27(4)21-40-22-28-7-11-30(38-5)12-8-28/h7-14,17,25,27,32-36H,15-16,18-24H2,1-6H3/t27-,32-,33-,34+,35+,36-/m1/s1
InChIKeyUEYCFXDKVJVOCW-UHQZFWQBSA-N
MW592.82 g/mol
LogP7.70
Rot. Bonds13

About (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]

(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] (PubChem CID 11307849) has the molecular formula C37H52O6 and a molecular weight of 592.82 g/mol. Its IUPAC name is (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].

Molecular Properties

Compound Name(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]
PubChem CID11307849
Molecular FormulaC37H52O6
Molecular Weight592.82 g/mol
Exact Mass592.38
IUPAC Name(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]
SMILESCOc1ccc(COC[C@@H](C)[C@@H]2CC3(C[C@H]4[C@@H]2C=C(C)C[C@H]4[C@H](COCc2ccc(OC)cc2)C(C)C)OCCO3)cc1
InChIInChI=1S/C37H52O6/c1-25(2)36(24-41-23-29-9-13-31(39-6)14-10-29)33-18-26(3)17-32-34(19-37(20-35(32)33)42-15-16-43-37)27(4)21-40-22-28-7-11-30(38-5)12-8-28/h7-14,17,25,27,32-36H,15-16,18-24H2,1-6H3/t27-,32-,33-,34+,35+,36-/m1/s1
InChIKeyUEYCFXDKVJVOCW-UHQZFWQBSA-N
XLogP7.70
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.82
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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] with MolForge

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Related Compounds

[(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
(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
(1'R,4'aR,5'R,8'aS)-5'-[(2R)-1-iodo-3-methylbutan-2-yl]-1'-[(2S)-1-iodopropan-2-yl]-7'-methylspiro[1,3-dioxolane-2,3'-2,4,4a,5,6,8a-hexahydro-1H-naphthalene]
CID 11478665
[(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
7-[(4-methoxyphenyl)methoxymethyl]-8-methyl-1,4-dioxaspiro[4.5]dec-7-ene
CID 578162
(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
(E)-3-[(4R,5S)-4-[(2R)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,2-dimethyl-1,3-dioxan-5-yl]-2-methylprop-2-en-1-ol
CID 11382948
(4S,5R)-6-[(4-methoxyphenyl)methoxy]-4-methylhex-2-yne-1,5-diol
CID 11747474
(4R)-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-2,2-dimethyl-1,3-dioxolane
CID 11097485
(4S,5S)-4-[(Z,2S,5S)-6-[(4-methoxyphenyl)methoxy]-5-methylhex-3-en-2-yl]-5-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,2-dimethyl-1,3-dioxolane
CID 10874918

Frequently Asked Questions

What is the IUPAC name of (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]?
The IUPAC name of (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) is (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].
What is the SMILES notation for (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]?
The canonical SMILES for (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] is COc1ccc(COC[C@@H](C)[C@@H]2CC3(C[C@H]4[C@@H]2C=C(C)C[C@H]4[C@H](COCc2ccc(OC)cc2)C(C)C)OCCO3)cc1.
What is the InChIKey of (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]?
The InChIKey is UEYCFXDKVJVOCW-UHQZFWQBSA-N. The full InChI is InChI=1S/C37H52O6/c1-25(2)36(24-41-23-29-9-13-31(39-6)14-10-29)33-18-26(3)17-32-34(19-37(20-35(32)33)42-15-16-43-37)27(4)21-40-22-28-7-11-30(38-5)12-8-28/h7-14,17,25,27,32-36H,15-16,18-24H2,1-6H3/t27-,32-,33-,34+,35+,36-/m1/s1.
What are the key properties of (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]?
(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] has a molecular weight of 592.82 g/mol, XLogP of 7.70, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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] is sourced from PubChem (CID 11307849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).