(6aR,12aS)-9,11-dimethoxy-6,6-dimethyl-8-(3-methylbut-2-enyl)-6a,7,12,12a-tetrahydronaphtho[2,3-c]chromen-3-ol

C26H32O4 — CID 162915650

IUPAC(6aR,12aS)-9,11-dimethoxy-6,6-dimethyl-8-(3-methylbut-2-enyl)-6a,7,12,12a-tetrahydronaphtho[2,3-c]chromen-3-ol
SMILESCOc1cc(OC)c2c(c1CC=C(C)C)C[C@@H]1[C@H](C2)c2ccc(O)cc2OC1(C)C
InChIInChI=1S/C26H32O4/c1-15(2)7-9-17-19-13-22-20(12-21(19)24(29-6)14-23(17)28-5)18-10-8-16(27)11-25(18)30-26(22,3)4/h7-8,10-11,14,20,22,27H,9,12-13H2,1-6H3/t20-,22-/m1/s1
InChIKeyVDNFSSVVXBUKRX-IFMALSPDSA-N
MW408.54 g/mol
LogP5.59
Rot. Bonds4

About (6aR,12aS)-9,11-dimethoxy-6,6-dimethyl-8-(3-methylbut-2-enyl)-6a,7,12,12a-tetrahydronaphtho[2,3-c]chromen-3-ol

(6aR,12aS)-9,11-dimethoxy-6,6-dimethyl-8-(3-methylbut-2-enyl)-6a,7,12,12a-tetrahydronaphtho[2,3-c]chromen-3-ol (PubChem CID 162915650) has the molecular formula C26H32O4 and a molecular weight of 408.54 g/mol. Its IUPAC name is (6aR,12aS)-9,11-dimethoxy-6,6-dimethyl-8-(3-methylbut-2-enyl)-6a,7,12,12a-tetrahydronaphtho[2,3-c]chromen-3-ol.

Molecular Properties

Compound Name(6aR,12aS)-9,11-dimethoxy-6,6-dimethyl-8-(3-methylbut-2-enyl)-6a,7,12,12a-tetrahydronaphtho[2,3-c]chromen-3-ol
PubChem CID162915650
Molecular FormulaC26H32O4
Molecular Weight408.54 g/mol
Exact Mass408.23
IUPAC Name(6aR,12aS)-9,11-dimethoxy-6,6-dimethyl-8-(3-methylbut-2-enyl)-6a,7,12,12a-tetrahydronaphtho[2,3-c]chromen-3-ol
SMILESCOc1cc(OC)c2c(c1CC=C(C)C)C[C@@H]1[C@H](C2)c2ccc(O)cc2OC1(C)C
InChIInChI=1S/C26H32O4/c1-15(2)7-9-17-19-13-22-20(12-21(19)24(29-6)14-23(17)28-5)18-10-8-16(27)11-25(18)30-26(22,3)4/h7-8,10-11,14,20,22,27H,9,12-13H2,1-6H3/t20-,22-/m1/s1
InChIKeyVDNFSSVVXBUKRX-IFMALSPDSA-N
XLogP5.59
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.54
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (6aR,12aS)-9,11-dimethoxy-6,6-dimethyl-8-(3-methylbut-2-enyl)-6a,7,12,12a-tetrahydronaphtho[2,3-c]chromen-3-ol with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (6aR,12aS)-9,11-dimethoxy-6,6-dimethyl-8-(3-methylbut-2-enyl)-6a,7,12,12a-tetrahydronaphtho[2,3-c]chromen-3-ol?
The IUPAC name of (6aR,12aS)-9,11-dimethoxy-6,6-dimethyl-8-(3-methylbut-2-enyl)-6a,7,12,12a-tetrahydronaphtho[2,3-c]chromen-3-ol (CID 162915650) is (6aR,12aS)-9,11-dimethoxy-6,6-dimethyl-8-(3-methylbut-2-enyl)-6a,7,12,12a-tetrahydronaphtho[2,3-c]chromen-3-ol.
What is the SMILES notation for (6aR,12aS)-9,11-dimethoxy-6,6-dimethyl-8-(3-methylbut-2-enyl)-6a,7,12,12a-tetrahydronaphtho[2,3-c]chromen-3-ol?
The canonical SMILES for (6aR,12aS)-9,11-dimethoxy-6,6-dimethyl-8-(3-methylbut-2-enyl)-6a,7,12,12a-tetrahydronaphtho[2,3-c]chromen-3-ol is COc1cc(OC)c2c(c1CC=C(C)C)C[C@@H]1[C@H](C2)c2ccc(O)cc2OC1(C)C.
What is the InChIKey of (6aR,12aS)-9,11-dimethoxy-6,6-dimethyl-8-(3-methylbut-2-enyl)-6a,7,12,12a-tetrahydronaphtho[2,3-c]chromen-3-ol?
The InChIKey is VDNFSSVVXBUKRX-IFMALSPDSA-N. The full InChI is InChI=1S/C26H32O4/c1-15(2)7-9-17-19-13-22-20(12-21(19)24(29-6)14-23(17)28-5)18-10-8-16(27)11-25(18)30-26(22,3)4/h7-8,10-11,14,20,22,27H,9,12-13H2,1-6H3/t20-,22-/m1/s1.
What are the key properties of (6aR,12aS)-9,11-dimethoxy-6,6-dimethyl-8-(3-methylbut-2-enyl)-6a,7,12,12a-tetrahydronaphtho[2,3-c]chromen-3-ol?
(6aR,12aS)-9,11-dimethoxy-6,6-dimethyl-8-(3-methylbut-2-enyl)-6a,7,12,12a-tetrahydronaphtho[2,3-c]chromen-3-ol has a molecular weight of 408.54 g/mol, XLogP of 5.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,12aS)-9,11-dimethoxy-6,6-dimethyl-8-(3-methylbut-2-enyl)-6a,7,12,12a-tetrahydronaphtho[2,3-c]chromen-3-ol is sourced from PubChem (CID 162915650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).