(3aR,3bS,9bS)-6-methoxy-9b-methyl-7-propan-2-yl-3,3a,3b,4,5,10-hexahydro-1H-naphtho[1,2-g][2]benzofuran-3-ol

C21H28O3 — CID 53382326

IUPAC(3aR,3bS,9bS)-6-methoxy-9b-methyl-7-propan-2-yl-3,3a,3b,4,5,10-hexahydro-1H-naphtho[1,2-g][2]benzofuran-3-ol
SMILESCOc1c(C(C)C)ccc2c1CC[C@H]1[C@@H]3C(=CC[C@]21C)COC3O
InChIInChI=1S/C21H28O3/c1-12(2)14-5-7-16-15(19(14)23-4)6-8-17-18-13(11-24-20(18)22)9-10-21(16,17)3/h5,7,9,12,17-18,20,22H,6,8,10-11H2,1-4H3/t17-,18-,20?,21+/m0/s1
InChIKeyFAZRODKNXOLTAR-MOZGAXJOSA-N
MW328.45 g/mol
LogP3.93
Rot. Bonds2

About (3aR,3bS,9bS)-6-methoxy-9b-methyl-7-propan-2-yl-3,3a,3b,4,5,10-hexahydro-1H-naphtho[1,2-g][2]benzofuran-3-ol

(3aR,3bS,9bS)-6-methoxy-9b-methyl-7-propan-2-yl-3,3a,3b,4,5,10-hexahydro-1H-naphtho[1,2-g][2]benzofuran-3-ol (PubChem CID 53382326) has the molecular formula C21H28O3 and a molecular weight of 328.45 g/mol. Its IUPAC name is (3aR,3bS,9bS)-6-methoxy-9b-methyl-7-propan-2-yl-3,3a,3b,4,5,10-hexahydro-1H-naphtho[1,2-g][2]benzofuran-3-ol.

Molecular Properties

Compound Name(3aR,3bS,9bS)-6-methoxy-9b-methyl-7-propan-2-yl-3,3a,3b,4,5,10-hexahydro-1H-naphtho[1,2-g][2]benzofuran-3-ol
PubChem CID53382326
Molecular FormulaC21H28O3
Molecular Weight328.45 g/mol
Exact Mass328.20
IUPAC Name(3aR,3bS,9bS)-6-methoxy-9b-methyl-7-propan-2-yl-3,3a,3b,4,5,10-hexahydro-1H-naphtho[1,2-g][2]benzofuran-3-ol
SMILESCOc1c(C(C)C)ccc2c1CC[C@H]1[C@@H]3C(=CC[C@]21C)COC3O
InChIInChI=1S/C21H28O3/c1-12(2)14-5-7-16-15(19(14)23-4)6-8-17-18-13(11-24-20(18)22)9-10-21(16,17)3/h5,7,9,12,17-18,20,22H,6,8,10-11H2,1-4H3/t17-,18-,20?,21+/m0/s1
InChIKeyFAZRODKNXOLTAR-MOZGAXJOSA-N
XLogP3.93
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4aS,10aS)-8-methoxy-4a-methyl-1-methylidene-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene
CID 52912943
(1R,4aS,10aR)-8-methoxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbaldehyde
CID 24764342
(2S,4aS)-8-methoxy-1,4a-dimethyl-7-propan-2-yl-3,4,9,10-tetrahydro-2H-phenanthren-2-ol
CID 11781571
methyl (1S,4aS,10aS)-8-(methoxymethoxy)-4a-methyl-2-oxo-7-propan-2-yl-1,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 101018420
[(1S,2S,5R)-5-methyl-2-[2-(4-phenylphenyl)propan-2-yl]cyclohexyl] (1S,4aS,10aS)-8-methoxy-4a-methyl-2-oxo-7-propan-2-yl-1,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 101126351
[(2S,4aS)-8-methoxy-1,4a-dimethyl-7-propan-2-yl-3,4,9,10-tetrahydro-2H-phenanthren-2-yl]oxy-(bromomethyl)-dimethylsilane
CID 10928486
4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-1,7-diol
CID 162849911
(3bR,9bS)-6-methoxy-9b-methyl-7-propan-2-yl-3b,4,10,11-tetrahydro-3H-naphtho[2,1-e][2]benzofuran-1,5-dione
CID 46868279
5-methoxy-7-methyl-4-propan-2-ylbicyclo[4.2.0]octa-1(6),2,4-trien-7-ol
CID 130324534
(3bR,9bR)-8-hydroxy-6-methoxy-9b-methyl-7-propan-2-yl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e][2]benzofuran-1-one
CID 163006746
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (1S,4aS,10aR)-1-chloro-8-methoxy-4a-methyl-2-oxo-7-propan-2-yl-4,9,10,10a-tetrahydro-3H-phenanthrene-1-carboxylate
CID 10840957
(4bS,8S,8aR)-8-(hydroxymethyl)-4b,8-dimethyl-2-propan-2-yl-5,8a,9,10-tetrahydrophenanthren-1-ol
CID 163184050

Frequently Asked Questions

What is the IUPAC name of (3aR,3bS,9bS)-6-methoxy-9b-methyl-7-propan-2-yl-3,3a,3b,4,5,10-hexahydro-1H-naphtho[1,2-g][2]benzofuran-3-ol?
The IUPAC name of (3aR,3bS,9bS)-6-methoxy-9b-methyl-7-propan-2-yl-3,3a,3b,4,5,10-hexahydro-1H-naphtho[1,2-g][2]benzofuran-3-ol (CID 53382326) is (3aR,3bS,9bS)-6-methoxy-9b-methyl-7-propan-2-yl-3,3a,3b,4,5,10-hexahydro-1H-naphtho[1,2-g][2]benzofuran-3-ol.
What is the SMILES notation for (3aR,3bS,9bS)-6-methoxy-9b-methyl-7-propan-2-yl-3,3a,3b,4,5,10-hexahydro-1H-naphtho[1,2-g][2]benzofuran-3-ol?
The canonical SMILES for (3aR,3bS,9bS)-6-methoxy-9b-methyl-7-propan-2-yl-3,3a,3b,4,5,10-hexahydro-1H-naphtho[1,2-g][2]benzofuran-3-ol is COc1c(C(C)C)ccc2c1CC[C@H]1[C@@H]3C(=CC[C@]21C)COC3O.
What is the InChIKey of (3aR,3bS,9bS)-6-methoxy-9b-methyl-7-propan-2-yl-3,3a,3b,4,5,10-hexahydro-1H-naphtho[1,2-g][2]benzofuran-3-ol?
The InChIKey is FAZRODKNXOLTAR-MOZGAXJOSA-N. The full InChI is InChI=1S/C21H28O3/c1-12(2)14-5-7-16-15(19(14)23-4)6-8-17-18-13(11-24-20(18)22)9-10-21(16,17)3/h5,7,9,12,17-18,20,22H,6,8,10-11H2,1-4H3/t17-,18-,20?,21+/m0/s1.
What are the key properties of (3aR,3bS,9bS)-6-methoxy-9b-methyl-7-propan-2-yl-3,3a,3b,4,5,10-hexahydro-1H-naphtho[1,2-g][2]benzofuran-3-ol?
(3aR,3bS,9bS)-6-methoxy-9b-methyl-7-propan-2-yl-3,3a,3b,4,5,10-hexahydro-1H-naphtho[1,2-g][2]benzofuran-3-ol has a molecular weight of 328.45 g/mol, XLogP of 3.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,3bS,9bS)-6-methoxy-9b-methyl-7-propan-2-yl-3,3a,3b,4,5,10-hexahydro-1H-naphtho[1,2-g][2]benzofuran-3-ol is sourced from PubChem (CID 53382326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).