(1R,2R,4aS,8aS)-1-[(E,3R)-5-(2,6-dimethoxyphenyl)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol

C28H44O4 — CID 118735710

IUPAC(1R,2R,4aS,8aS)-1-[(E,3R)-5-(2,6-dimethoxyphenyl)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
SMILESCOc1cccc(OC)c1/C=C/[C@](C)(O)CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O
InChIInChI=1S/C28H44O4/c1-25(2)15-9-16-27(4)23(25)14-19-28(5,30)24(27)13-18-26(3,29)17-12-20-21(31-6)10-8-11-22(20)32-7/h8,10-12,17,23-24,29-30H,9,13-16,18-19H2,1-7H3/b17-12+/t23-,24+,26-,27-,28+/m0/s1
InChIKeyXLTFUAATFNWSIZ-FWMJDOGPSA-N
MW444.66 g/mol
LogP6.24
Rot. Bonds7

About (1R,2R,4aS,8aS)-1-[(E,3R)-5-(2,6-dimethoxyphenyl)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol

(1R,2R,4aS,8aS)-1-[(E,3R)-5-(2,6-dimethoxyphenyl)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol (PubChem CID 118735710) has the molecular formula C28H44O4 and a molecular weight of 444.66 g/mol. Its IUPAC name is (1R,2R,4aS,8aS)-1-[(E,3R)-5-(2,6-dimethoxyphenyl)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol.

Molecular Properties

Compound Name(1R,2R,4aS,8aS)-1-[(E,3R)-5-(2,6-dimethoxyphenyl)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
PubChem CID118735710
Molecular FormulaC28H44O4
Molecular Weight444.66 g/mol
Exact Mass444.32
IUPAC Name(1R,2R,4aS,8aS)-1-[(E,3R)-5-(2,6-dimethoxyphenyl)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
SMILESCOc1cccc(OC)c1/C=C/[C@](C)(O)CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O
InChIInChI=1S/C28H44O4/c1-25(2)15-9-16-27(4)23(25)14-19-28(5,30)24(27)13-18-26(3,29)17-12-20-21(31-6)10-8-11-22(20)32-7/h8,10-12,17,23-24,29-30H,9,13-16,18-19H2,1-7H3/b17-12+/t23-,24+,26-,27-,28+/m0/s1
InChIKeyXLTFUAATFNWSIZ-FWMJDOGPSA-N
XLogP6.24
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.66
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,2R,4aS,8aS)-1-[(E,3R)-5-(2,6-dimethoxyphenyl)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4aS,8aS)-1-[(E,3R)-5-(2,6-dimethoxyphenyl)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol?
The IUPAC name of (1R,2R,4aS,8aS)-1-[(E,3R)-5-(2,6-dimethoxyphenyl)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol (CID 118735710) is (1R,2R,4aS,8aS)-1-[(E,3R)-5-(2,6-dimethoxyphenyl)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol.
What is the SMILES notation for (1R,2R,4aS,8aS)-1-[(E,3R)-5-(2,6-dimethoxyphenyl)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol?
The canonical SMILES for (1R,2R,4aS,8aS)-1-[(E,3R)-5-(2,6-dimethoxyphenyl)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol is COc1cccc(OC)c1/C=C/[C@](C)(O)CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O.
What is the InChIKey of (1R,2R,4aS,8aS)-1-[(E,3R)-5-(2,6-dimethoxyphenyl)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol?
The InChIKey is XLTFUAATFNWSIZ-FWMJDOGPSA-N. The full InChI is InChI=1S/C28H44O4/c1-25(2)15-9-16-27(4)23(25)14-19-28(5,30)24(27)13-18-26(3,29)17-12-20-21(31-6)10-8-11-22(20)32-7/h8,10-12,17,23-24,29-30H,9,13-16,18-19H2,1-7H3/b17-12+/t23-,24+,26-,27-,28+/m0/s1.
What are the key properties of (1R,2R,4aS,8aS)-1-[(E,3R)-5-(2,6-dimethoxyphenyl)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol?
(1R,2R,4aS,8aS)-1-[(E,3R)-5-(2,6-dimethoxyphenyl)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol has a molecular weight of 444.66 g/mol, XLogP of 6.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4aS,8aS)-1-[(E,3R)-5-(2,6-dimethoxyphenyl)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol is sourced from PubChem (CID 118735710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).