ethyl (E)-3-[(4bR,8aR,9R)-3-methoxy-9-(4-methoxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl]prop-2-enoate

C27H32O4 — CID 59504344

IUPACethyl (E)-3-[(4bR,8aR,9R)-3-methoxy-9-(4-methoxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc2c(cc1OC)[C@@H]1CCCC[C@@H]1[C@H](c1ccc(OC)cc1)C2
InChIInChI=1S/C27H32O4/c1-4-31-27(28)14-11-19-15-20-16-24(18-9-12-21(29-2)13-10-18)22-7-5-6-8-23(22)25(20)17-26(19)30-3/h9-15,17,22-24H,4-8,16H2,1-3H3/b14-11+/t22-,23+,24-/m0/s1
InChIKeyNRNINWLEDOEEOR-PNKFXHDSSA-N
MW420.55 g/mol
LogP5.89
Rot. Bonds6

About ethyl (E)-3-[(4bR,8aR,9R)-3-methoxy-9-(4-methoxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl]prop-2-enoate

ethyl (E)-3-[(4bR,8aR,9R)-3-methoxy-9-(4-methoxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl]prop-2-enoate (PubChem CID 59504344) has the molecular formula C27H32O4 and a molecular weight of 420.55 g/mol. Its IUPAC name is ethyl (E)-3-[(4bR,8aR,9R)-3-methoxy-9-(4-methoxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(4bR,8aR,9R)-3-methoxy-9-(4-methoxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl]prop-2-enoate
PubChem CID59504344
Molecular FormulaC27H32O4
Molecular Weight420.55 g/mol
Exact Mass420.23
IUPAC Nameethyl (E)-3-[(4bR,8aR,9R)-3-methoxy-9-(4-methoxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc2c(cc1OC)[C@@H]1CCCC[C@@H]1[C@H](c1ccc(OC)cc1)C2
InChIInChI=1S/C27H32O4/c1-4-31-27(28)14-11-19-15-20-16-24(18-9-12-21(29-2)13-10-18)22-7-5-6-8-23(22)25(20)17-26(19)30-3/h9-15,17,22-24H,4-8,16H2,1-3H3/b14-11+/t22-,23+,24-/m0/s1
InChIKeyNRNINWLEDOEEOR-PNKFXHDSSA-N
XLogP5.89
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.55
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (E)-3-[(4bR,8aR,9R)-3-methoxy-9-(4-methoxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl]prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(4bR,8aR,9R)-3-methoxy-9-(4-methoxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[(4bR,8aR,9R)-3-methoxy-9-(4-methoxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl]prop-2-enoate (CID 59504344) is ethyl (E)-3-[(4bR,8aR,9R)-3-methoxy-9-(4-methoxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(4bR,8aR,9R)-3-methoxy-9-(4-methoxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(4bR,8aR,9R)-3-methoxy-9-(4-methoxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl]prop-2-enoate is CCOC(=O)/C=C/c1cc2c(cc1OC)[C@@H]1CCCC[C@@H]1[C@H](c1ccc(OC)cc1)C2.
What is the InChIKey of ethyl (E)-3-[(4bR,8aR,9R)-3-methoxy-9-(4-methoxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl]prop-2-enoate?
The InChIKey is NRNINWLEDOEEOR-PNKFXHDSSA-N. The full InChI is InChI=1S/C27H32O4/c1-4-31-27(28)14-11-19-15-20-16-24(18-9-12-21(29-2)13-10-18)22-7-5-6-8-23(22)25(20)17-26(19)30-3/h9-15,17,22-24H,4-8,16H2,1-3H3/b14-11+/t22-,23+,24-/m0/s1.
What are the key properties of ethyl (E)-3-[(4bR,8aR,9R)-3-methoxy-9-(4-methoxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl]prop-2-enoate?
ethyl (E)-3-[(4bR,8aR,9R)-3-methoxy-9-(4-methoxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl]prop-2-enoate has a molecular weight of 420.55 g/mol, XLogP of 5.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(4bR,8aR,9R)-3-methoxy-9-(4-methoxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl]prop-2-enoate is sourced from PubChem (CID 59504344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).