methyl (1R,4aS,10aR)-1,4a,6-trimethyl-9-methylidene-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate

C23H32O2 — CID 89086945

IUPACmethyl (1R,4aS,10aR)-1,4a,6-trimethyl-9-methylidene-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate
SMILESC=C1C[C@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)c2cc(C)c(C(C)C)cc21
InChIInChI=1S/C23H32O2/c1-14(2)17-13-18-16(4)12-20-22(5,19(18)11-15(17)3)9-8-10-23(20,6)21(24)25-7/h11,13-14,20H,4,8-10,12H2,1-3,5-7H3/t20-,22-,23-/m1/s1
InChIKeyLNUBDWHZBMLCPE-YMPZKCBVSA-N
MW340.51 g/mol
LogP5.77
Rot. Bonds2

About methyl (1R,4aS,10aR)-1,4a,6-trimethyl-9-methylidene-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate

methyl (1R,4aS,10aR)-1,4a,6-trimethyl-9-methylidene-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate (PubChem CID 89086945) has the molecular formula C23H32O2 and a molecular weight of 340.51 g/mol. Its IUPAC name is methyl (1R,4aS,10aR)-1,4a,6-trimethyl-9-methylidene-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4aS,10aR)-1,4a,6-trimethyl-9-methylidene-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate
PubChem CID89086945
Molecular FormulaC23H32O2
Molecular Weight340.51 g/mol
Exact Mass340.24
IUPAC Namemethyl (1R,4aS,10aR)-1,4a,6-trimethyl-9-methylidene-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate
SMILESC=C1C[C@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)c2cc(C)c(C(C)C)cc21
InChIInChI=1S/C23H32O2/c1-14(2)17-13-18-16(4)12-20-22(5,19(18)11-15(17)3)9-8-10-23(20,6)21(24)25-7/h11,13-14,20H,4,8-10,12H2,1-3,5-7H3/t20-,22-,23-/m1/s1
InChIKeyLNUBDWHZBMLCPE-YMPZKCBVSA-N
XLogP5.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.51
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze methyl (1R,4aS,10aR)-1,4a,6-trimethyl-9-methylidene-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate with MolForge

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Related Compounds

methyl (1R,4aS)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate
CID 6710737
methyl (1R,4aS,10aR)-5,6-dimethoxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate
CID 11731845
methyl 2-chloro-8,11a-dimethyl-6-oxo-3-propan-2-yl-5,7,7a,9,10,11-hexahydrobenzo[d][1]benzazepine-8-carboxylate
CID 102581943
methyl (1R,10aR)-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate
CID 12699393
(1R,4aS,9E)-6-bromo-9-methoxyimino-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid
CID 135205397
methyl 8,11a-dimethyl-6-oxo-3-propan-2-yl-5,7,7a,9,10,11-hexahydrobenzo[d][1]benzazepine-8-carboxylate
CID 102581948
methyl (1R,4aS)-6-methoxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 163520336
methyl (1R,10aR)-7-methoxy-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate
CID 44726313
(1R,4aS,9E,10aR)-6-bromo-9-hydroxyimino-1,4a-dimethyl-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid
CID 52944112
methyl (1R,4aS,9S,10aR)-8,9-dihydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 53382443
(1R,4aS)-6-iodo-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylic acid
CID 121485264
methyl (1S,4aS,10aR)-5-hydroxy-8-methoxy-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate
CID 10904845

Frequently Asked Questions

What is the IUPAC name of methyl (1R,4aS,10aR)-1,4a,6-trimethyl-9-methylidene-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate?
The IUPAC name of methyl (1R,4aS,10aR)-1,4a,6-trimethyl-9-methylidene-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate (CID 89086945) is methyl (1R,4aS,10aR)-1,4a,6-trimethyl-9-methylidene-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate.
What is the SMILES notation for methyl (1R,4aS,10aR)-1,4a,6-trimethyl-9-methylidene-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate?
The canonical SMILES for methyl (1R,4aS,10aR)-1,4a,6-trimethyl-9-methylidene-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate is C=C1C[C@H]2[C@](C)(C(=O)OC)CCC[C@]2(C)c2cc(C)c(C(C)C)cc21.
What is the InChIKey of methyl (1R,4aS,10aR)-1,4a,6-trimethyl-9-methylidene-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate?
The InChIKey is LNUBDWHZBMLCPE-YMPZKCBVSA-N. The full InChI is InChI=1S/C23H32O2/c1-14(2)17-13-18-16(4)12-20-22(5,19(18)11-15(17)3)9-8-10-23(20,6)21(24)25-7/h11,13-14,20H,4,8-10,12H2,1-3,5-7H3/t20-,22-,23-/m1/s1.
What are the key properties of methyl (1R,4aS,10aR)-1,4a,6-trimethyl-9-methylidene-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate?
methyl (1R,4aS,10aR)-1,4a,6-trimethyl-9-methylidene-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate has a molecular weight of 340.51 g/mol, XLogP of 5.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4aS,10aR)-1,4a,6-trimethyl-9-methylidene-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate is sourced from PubChem (CID 89086945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).