methyl (1S,4S,4aS,10aR)-1,4-dimethyl-6-phenylmethoxy-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carboxylate

C25H30O3 — CID 175012186

IUPACmethyl (1S,4S,4aS,10aR)-1,4-dimethyl-6-phenylmethoxy-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carboxylate
SMILESCOC(=O)[C@@]1(C)CC[C@H](C)[C@@H]2c3cc(OCc4ccccc4)ccc3CC[C@H]21
InChIInChI=1S/C25H30O3/c1-17-13-14-25(2,24(26)27-3)22-12-10-19-9-11-20(15-21(19)23(17)22)28-16-18-7-5-4-6-8-18/h4-9,11,15,17,22-23H,10,12-14,16H2,1-3H3/t17-,22+,23+,25-/m0/s1
InChIKeyKRFNMFZEEKCTLI-GHBLRSOESA-N
MW378.51 g/mol
LogP5.52
Rot. Bonds4

About methyl (1S,4S,4aS,10aR)-1,4-dimethyl-6-phenylmethoxy-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carboxylate

methyl (1S,4S,4aS,10aR)-1,4-dimethyl-6-phenylmethoxy-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carboxylate (PubChem CID 175012186) has the molecular formula C25H30O3 and a molecular weight of 378.51 g/mol. Its IUPAC name is methyl (1S,4S,4aS,10aR)-1,4-dimethyl-6-phenylmethoxy-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4S,4aS,10aR)-1,4-dimethyl-6-phenylmethoxy-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carboxylate
PubChem CID175012186
Molecular FormulaC25H30O3
Molecular Weight378.51 g/mol
Exact Mass378.22
IUPAC Namemethyl (1S,4S,4aS,10aR)-1,4-dimethyl-6-phenylmethoxy-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carboxylate
SMILESCOC(=O)[C@@]1(C)CC[C@H](C)[C@@H]2c3cc(OCc4ccccc4)ccc3CC[C@H]21
InChIInChI=1S/C25H30O3/c1-17-13-14-25(2,24(26)27-3)22-12-10-19-9-11-20(15-21(19)23(17)22)28-16-18-7-5-4-6-8-18/h4-9,11,15,17,22-23H,10,12-14,16H2,1-3H3/t17-,22+,23+,25-/m0/s1
InChIKeyKRFNMFZEEKCTLI-GHBLRSOESA-N
XLogP5.52
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 ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (1S,4S,4aS,10aR)-1,4-dimethyl-6-phenylmethoxy-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carboxylate with MolForge

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Related Compounds

(1S,4S,4aS,10aR)-1,4-dimethyl-6-phenylmethoxy-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carboxylic acid
CID 175012436
methyl (1S)-1,4a-dimethyl-6-phenylmethoxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 175611597
1-methyl-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 62373258
(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 (1-methyl-7-phenylmethoxy-3,4-dihydro-2H-naphthalen-1-yl) carbonate
CID 57285351
2'-methyl-6-phenylmethoxyspiro[1,2-dihydroindene-3,1'-cyclopropane]
CID 134164541
1-hydroxy-6-phenylmethoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 19841196
6-phenylmethoxy-1,2,3,4,4a,9,10,10a-octahydrophenanthrene
CID 142456783
(13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl) 2-(dimethylamino)acetate
CID 123736879
1,1,4,4-tetramethyl-6-phenylmethoxy-2,3-dihydronaphthalene
CID 91488860
methyl (1S,4aS,10aR)-6-[(1-benzyltriazol-4-yl)methoxy]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 54763562
(8R,9S,13S,14S,15R,16R,17R)-13-methyl-3-phenylmethoxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-15,16,17-triol
CID 71509098

Frequently Asked Questions

What is the IUPAC name of methyl (1S,4S,4aS,10aR)-1,4-dimethyl-6-phenylmethoxy-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carboxylate?
The IUPAC name of methyl (1S,4S,4aS,10aR)-1,4-dimethyl-6-phenylmethoxy-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carboxylate (CID 175012186) is methyl (1S,4S,4aS,10aR)-1,4-dimethyl-6-phenylmethoxy-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carboxylate.
What is the SMILES notation for methyl (1S,4S,4aS,10aR)-1,4-dimethyl-6-phenylmethoxy-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carboxylate?
The canonical SMILES for methyl (1S,4S,4aS,10aR)-1,4-dimethyl-6-phenylmethoxy-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carboxylate is COC(=O)[C@@]1(C)CC[C@H](C)[C@@H]2c3cc(OCc4ccccc4)ccc3CC[C@H]21.
What is the InChIKey of methyl (1S,4S,4aS,10aR)-1,4-dimethyl-6-phenylmethoxy-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carboxylate?
The InChIKey is KRFNMFZEEKCTLI-GHBLRSOESA-N. The full InChI is InChI=1S/C25H30O3/c1-17-13-14-25(2,24(26)27-3)22-12-10-19-9-11-20(15-21(19)23(17)22)28-16-18-7-5-4-6-8-18/h4-9,11,15,17,22-23H,10,12-14,16H2,1-3H3/t17-,22+,23+,25-/m0/s1.
What are the key properties of methyl (1S,4S,4aS,10aR)-1,4-dimethyl-6-phenylmethoxy-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carboxylate?
methyl (1S,4S,4aS,10aR)-1,4-dimethyl-6-phenylmethoxy-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carboxylate has a molecular weight of 378.51 g/mol, XLogP of 5.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4S,4aS,10aR)-1,4-dimethyl-6-phenylmethoxy-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carboxylate is sourced from PubChem (CID 175012186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).