methyl (1S)-1,4a-dimethyl-6-phenylmethoxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate

C25H30O3 — CID 175611597

IUPACmethyl (1S)-1,4a-dimethyl-6-phenylmethoxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
SMILESCOC(=O)[C@@]1(C)CCCC2(C)c3cc(OCc4ccccc4)ccc3CCC21
InChIInChI=1S/C25H30O3/c1-24-14-7-15-25(2,23(26)27-3)22(24)13-11-19-10-12-20(16-21(19)24)28-17-18-8-5-4-6-9-18/h4-6,8-10,12,16,22H,7,11,13-15,17H2,1-3H3/t22?,24?,25-/m0/s1
InChIKeyCMWGXHITGJYIQQ-DWJCEPTDSA-N
MW378.51 g/mol
LogP5.45
Rot. Bonds4

About methyl (1S)-1,4a-dimethyl-6-phenylmethoxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate

methyl (1S)-1,4a-dimethyl-6-phenylmethoxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate (PubChem CID 175611597) has the molecular formula C25H30O3 and a molecular weight of 378.51 g/mol. Its IUPAC name is methyl (1S)-1,4a-dimethyl-6-phenylmethoxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S)-1,4a-dimethyl-6-phenylmethoxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
PubChem CID175611597
Molecular FormulaC25H30O3
Molecular Weight378.51 g/mol
Exact Mass378.22
IUPAC Namemethyl (1S)-1,4a-dimethyl-6-phenylmethoxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
SMILESCOC(=O)[C@@]1(C)CCCC2(C)c3cc(OCc4ccccc4)ccc3CCC21
InChIInChI=1S/C25H30O3/c1-24-14-7-15-25(2,23(26)27-3)22(24)13-11-19-10-12-20(16-21(19)24)28-17-18-8-5-4-6-9-18/h4-6,8-10,12,16,22H,7,11,13-15,17H2,1-3H3/t22?,24?,25-/m0/s1
InChIKeyCMWGXHITGJYIQQ-DWJCEPTDSA-N
XLogP5.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.51
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (1S)-1,4a-dimethyl-6-phenylmethoxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate with MolForge

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Related Compounds

(2,3,4,5,6-pentafluorophenyl) (1S,4aS,10aR)-1,4a-dimethyl-6-phenylmethoxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 140948335
methyl (1S,4aS,10aR)-6-[(1-benzyltriazol-4-yl)methoxy]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 54763562
methyl (1S,4aS,10aR)-6-butoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 164734944
methyl (1S,4aS,10aR)-1,4a-dimethyl-6-[(1-phenyltriazol-4-yl)methoxy]-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 54763561
methyl (1S,4aS,10aR)-1,4a-dimethyl-6-prop-2-ynoxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 54763500
methyl (1S,4aS)-1,4a-dimethyl-6-propan-2-yloxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 134183506
methyl 6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 611699
(1S,4aS,10aR)-1,4a-dimethyl-N-(1-phenylcyclohexanecarbonyl)-6-phenylmethoxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide;(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-N-(1-phenylcyclohexanecarbonyl)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
CID 161098330
methyl (4aS)-6-anilino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 71666580
(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;methyl (1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 159358556
ethane;(1S)-6-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 142907152
(1S,4aS,10aR)-6-(cyclohexylmethoxy)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
CID 44579126

Frequently Asked Questions

What is the IUPAC name of methyl (1S)-1,4a-dimethyl-6-phenylmethoxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
The IUPAC name of methyl (1S)-1,4a-dimethyl-6-phenylmethoxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate (CID 175611597) is methyl (1S)-1,4a-dimethyl-6-phenylmethoxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate.
What is the SMILES notation for methyl (1S)-1,4a-dimethyl-6-phenylmethoxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
The canonical SMILES for methyl (1S)-1,4a-dimethyl-6-phenylmethoxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate is COC(=O)[C@@]1(C)CCCC2(C)c3cc(OCc4ccccc4)ccc3CCC21.
What is the InChIKey of methyl (1S)-1,4a-dimethyl-6-phenylmethoxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
The InChIKey is CMWGXHITGJYIQQ-DWJCEPTDSA-N. The full InChI is InChI=1S/C25H30O3/c1-24-14-7-15-25(2,23(26)27-3)22(24)13-11-19-10-12-20(16-21(19)24)28-17-18-8-5-4-6-9-18/h4-6,8-10,12,16,22H,7,11,13-15,17H2,1-3H3/t22?,24?,25-/m0/s1.
What are the key properties of methyl (1S)-1,4a-dimethyl-6-phenylmethoxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
methyl (1S)-1,4a-dimethyl-6-phenylmethoxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate has a molecular weight of 378.51 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S)-1,4a-dimethyl-6-phenylmethoxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate is sourced from PubChem (CID 175611597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).