methyl (4bR,8aR,9R)-3-methoxy-9-(4-methoxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthrene-1-carboxylate

C24H28O4 — CID 59504340

IUPACmethyl (4bR,8aR,9R)-3-methoxy-9-(4-methoxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthrene-1-carboxylate
SMILESCOC(=O)c1cc(OC)cc2c1C[C@@H](c1ccc(OC)cc1)[C@H]1CCCC[C@@H]21
InChIInChI=1S/C24H28O4/c1-26-16-10-8-15(9-11-16)20-14-22-21(19-7-5-4-6-18(19)20)12-17(27-2)13-23(22)24(25)28-3/h8-13,18-20H,4-7,14H2,1-3H3/t18-,19+,20-/m0/s1
InChIKeyNGNNEKPAQJCERU-ZCNNSNEGSA-N
MW380.48 g/mol
LogP5.10
Rot. Bonds4

About methyl (4bR,8aR,9R)-3-methoxy-9-(4-methoxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthrene-1-carboxylate

methyl (4bR,8aR,9R)-3-methoxy-9-(4-methoxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthrene-1-carboxylate (PubChem CID 59504340) has the molecular formula C24H28O4 and a molecular weight of 380.48 g/mol. Its IUPAC name is methyl (4bR,8aR,9R)-3-methoxy-9-(4-methoxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthrene-1-carboxylate.

Molecular Properties

Compound Namemethyl (4bR,8aR,9R)-3-methoxy-9-(4-methoxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthrene-1-carboxylate
PubChem CID59504340
Molecular FormulaC24H28O4
Molecular Weight380.48 g/mol
Exact Mass380.20
IUPAC Namemethyl (4bR,8aR,9R)-3-methoxy-9-(4-methoxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthrene-1-carboxylate
SMILESCOC(=O)c1cc(OC)cc2c1C[C@@H](c1ccc(OC)cc1)[C@H]1CCCC[C@@H]21
InChIInChI=1S/C24H28O4/c1-26-16-10-8-15(9-11-16)20-14-22-21(19-7-5-4-6-18(19)20)12-17(27-2)13-23(22)24(25)28-3/h8-13,18-20H,4-7,14H2,1-3H3/t18-,19+,20-/m0/s1
InChIKeyNGNNEKPAQJCERU-ZCNNSNEGSA-N
XLogP5.10
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.48
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (4bR,8aR,9R)-3-methoxy-9-(4-methoxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthrene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (4bR,8aR,9R)-3-methoxy-9-(4-methoxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthrene-1-carboxylate?
The IUPAC name of methyl (4bR,8aR,9R)-3-methoxy-9-(4-methoxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthrene-1-carboxylate (CID 59504340) is methyl (4bR,8aR,9R)-3-methoxy-9-(4-methoxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthrene-1-carboxylate.
What is the SMILES notation for methyl (4bR,8aR,9R)-3-methoxy-9-(4-methoxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthrene-1-carboxylate?
The canonical SMILES for methyl (4bR,8aR,9R)-3-methoxy-9-(4-methoxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthrene-1-carboxylate is COC(=O)c1cc(OC)cc2c1C[C@@H](c1ccc(OC)cc1)[C@H]1CCCC[C@@H]21.
What is the InChIKey of methyl (4bR,8aR,9R)-3-methoxy-9-(4-methoxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthrene-1-carboxylate?
The InChIKey is NGNNEKPAQJCERU-ZCNNSNEGSA-N. The full InChI is InChI=1S/C24H28O4/c1-26-16-10-8-15(9-11-16)20-14-22-21(19-7-5-4-6-18(19)20)12-17(27-2)13-23(22)24(25)28-3/h8-13,18-20H,4-7,14H2,1-3H3/t18-,19+,20-/m0/s1.
What are the key properties of methyl (4bR,8aR,9R)-3-methoxy-9-(4-methoxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthrene-1-carboxylate?
methyl (4bR,8aR,9R)-3-methoxy-9-(4-methoxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthrene-1-carboxylate has a molecular weight of 380.48 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4bR,8aR,9R)-3-methoxy-9-(4-methoxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthrene-1-carboxylate is sourced from PubChem (CID 59504340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).