(2S,4aS)-8-methoxy-1,4a-dimethyl-7-propan-2-yl-3,4,9,10-tetrahydro-2H-phenanthren-2-ol

C20H28O2 — CID 11781571

IUPAC(2S,4aS)-8-methoxy-1,4a-dimethyl-7-propan-2-yl-3,4,9,10-tetrahydro-2H-phenanthren-2-ol
SMILESCOc1c(C(C)C)ccc2c1CCC1=C(C)[C@@H](O)CC[C@@]12C
InChIInChI=1S/C20H28O2/c1-12(2)14-6-9-17-15(19(14)22-5)7-8-16-13(3)18(21)10-11-20(16,17)4/h6,9,12,18,21H,7-8,10-11H2,1-5H3/t18-,20-/m0/s1
InChIKeyLSBFCILSVTTYFJ-ICSRJNTNSA-N
MW300.44 g/mol
LogP4.49
Rot. Bonds2

About (2S,4aS)-8-methoxy-1,4a-dimethyl-7-propan-2-yl-3,4,9,10-tetrahydro-2H-phenanthren-2-ol

(2S,4aS)-8-methoxy-1,4a-dimethyl-7-propan-2-yl-3,4,9,10-tetrahydro-2H-phenanthren-2-ol (PubChem CID 11781571) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is (2S,4aS)-8-methoxy-1,4a-dimethyl-7-propan-2-yl-3,4,9,10-tetrahydro-2H-phenanthren-2-ol.

Molecular Properties

Compound Name(2S,4aS)-8-methoxy-1,4a-dimethyl-7-propan-2-yl-3,4,9,10-tetrahydro-2H-phenanthren-2-ol
PubChem CID11781571
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name(2S,4aS)-8-methoxy-1,4a-dimethyl-7-propan-2-yl-3,4,9,10-tetrahydro-2H-phenanthren-2-ol
SMILESCOc1c(C(C)C)ccc2c1CCC1=C(C)[C@@H](O)CC[C@@]12C
InChIInChI=1S/C20H28O2/c1-12(2)14-6-9-17-15(19(14)22-5)7-8-16-13(3)18(21)10-11-20(16,17)4/h6,9,12,18,21H,7-8,10-11H2,1-5H3/t18-,20-/m0/s1
InChIKeyLSBFCILSVTTYFJ-ICSRJNTNSA-N
XLogP4.49
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(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
(4aS,10aS)-8-methoxy-4a-methyl-1-methylidene-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene
CID 52912943
(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
(1R,4aS,10aR)-8-methoxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbaldehyde
CID 24764342
5-methoxy-7-methyl-4-propan-2-ylbicyclo[4.2.0]octa-1(6),2,4-trien-7-ol
CID 130324534
1-(2-methoxy-6-methyl-3-propan-2-ylphenyl)cyclopentane-1-carboxylic acid
CID 117442725
1-(2-methoxy-6-methyl-3-propan-2-ylphenyl)cyclobutane-1-carboxylic acid
CID 117410609
(5,8-dimethoxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methanol
CID 19029827
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
3-(2-methoxy-3,4-dimethylphenyl)-3-methylcyclopentan-1-ol
CID 103434384
3,3-dimethyl-6,7-di(propan-2-yl)-1,2-dihydroindene
CID 139772831
(8R)-2-methoxy-8-methyl-3-propan-2-ylbicyclo[4.2.0]octa-1(6),2,4-triene
CID 130324549

Frequently Asked Questions

What is the IUPAC name of (2S,4aS)-8-methoxy-1,4a-dimethyl-7-propan-2-yl-3,4,9,10-tetrahydro-2H-phenanthren-2-ol?
The IUPAC name of (2S,4aS)-8-methoxy-1,4a-dimethyl-7-propan-2-yl-3,4,9,10-tetrahydro-2H-phenanthren-2-ol (CID 11781571) is (2S,4aS)-8-methoxy-1,4a-dimethyl-7-propan-2-yl-3,4,9,10-tetrahydro-2H-phenanthren-2-ol.
What is the SMILES notation for (2S,4aS)-8-methoxy-1,4a-dimethyl-7-propan-2-yl-3,4,9,10-tetrahydro-2H-phenanthren-2-ol?
The canonical SMILES for (2S,4aS)-8-methoxy-1,4a-dimethyl-7-propan-2-yl-3,4,9,10-tetrahydro-2H-phenanthren-2-ol is COc1c(C(C)C)ccc2c1CCC1=C(C)[C@@H](O)CC[C@@]12C.
What is the InChIKey of (2S,4aS)-8-methoxy-1,4a-dimethyl-7-propan-2-yl-3,4,9,10-tetrahydro-2H-phenanthren-2-ol?
The InChIKey is LSBFCILSVTTYFJ-ICSRJNTNSA-N. The full InChI is InChI=1S/C20H28O2/c1-12(2)14-6-9-17-15(19(14)22-5)7-8-16-13(3)18(21)10-11-20(16,17)4/h6,9,12,18,21H,7-8,10-11H2,1-5H3/t18-,20-/m0/s1.
What are the key properties of (2S,4aS)-8-methoxy-1,4a-dimethyl-7-propan-2-yl-3,4,9,10-tetrahydro-2H-phenanthren-2-ol?
(2S,4aS)-8-methoxy-1,4a-dimethyl-7-propan-2-yl-3,4,9,10-tetrahydro-2H-phenanthren-2-ol has a molecular weight of 300.44 g/mol, XLogP of 4.49, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4aS)-8-methoxy-1,4a-dimethyl-7-propan-2-yl-3,4,9,10-tetrahydro-2H-phenanthren-2-ol is sourced from PubChem (CID 11781571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).