methyl (1R,4aR,4bS,8aS,10aR)-1,4a-dimethyl-7-propan-2-ylidene-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate

C21H34O2 — CID 22296184

IUPACmethyl (1R,4aR,4bS,8aS,10aR)-1,4a-dimethyl-7-propan-2-ylidene-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@H]1CC[C@H]1CC(=C(C)C)CC[C@@H]12
InChIInChI=1S/C21H34O2/c1-14(2)15-7-9-17-16(13-15)8-10-18-20(17,3)11-6-12-21(18,4)19(22)23-5/h16-18H,6-13H2,1-5H3/t16-,17-,18+,20+,21+/m0/s1
InChIKeySBZPTBZWCRIWIE-FSAOVCISSA-N
MW318.50 g/mol
LogP5.52
Rot. Bonds1

About methyl (1R,4aR,4bS,8aS,10aR)-1,4a-dimethyl-7-propan-2-ylidene-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate

methyl (1R,4aR,4bS,8aS,10aR)-1,4a-dimethyl-7-propan-2-ylidene-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate (PubChem CID 22296184) has the molecular formula C21H34O2 and a molecular weight of 318.50 g/mol. Its IUPAC name is methyl (1R,4aR,4bS,8aS,10aR)-1,4a-dimethyl-7-propan-2-ylidene-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4aR,4bS,8aS,10aR)-1,4a-dimethyl-7-propan-2-ylidene-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate
PubChem CID22296184
Molecular FormulaC21H34O2
Molecular Weight318.50 g/mol
Exact Mass318.26
IUPAC Namemethyl (1R,4aR,4bS,8aS,10aR)-1,4a-dimethyl-7-propan-2-ylidene-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@H]1CC[C@H]1CC(=C(C)C)CC[C@@H]12
InChIInChI=1S/C21H34O2/c1-14(2)15-7-9-17-16(13-15)8-10-18-20(17,3)11-6-12-21(18,4)19(22)23-5/h16-18H,6-13H2,1-5H3/t16-,17-,18+,20+,21+/m0/s1
InChIKeySBZPTBZWCRIWIE-FSAOVCISSA-N
XLogP5.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.50
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl (1R,4aR,4bS,8aS,10aR)-1,4a-dimethyl-7-propan-2-ylidene-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate with MolForge

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Related Compounds

methyl (1S,4aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-1-carboxylate
CID 134442674
methyl (1R,4aR,4bS,7R,8aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-1-carboxylate
CID 21116461
methyl 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,8a,9,10,10a-decahydrophenanthrene-1-carboxylate
CID 578287
methyl (1S,4aS,5S,8aR)-5-formyl-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 12967025
(1S,4S,5R,9S,10R,13S,14S)-5-methoxycarbonyl-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid
CID 73351871
methyl 1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,4b,5,6,8a,10,10a-octahydro-2H-phenanthrene-1-carboxylate
CID 73193532
methyl 8a-hydroxy-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate
CID 162988544
methyl (1S,4S,5R,9S,10S,13S)-5,9,13-trimethyl-14,15-dioxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 24885102
methyl (1R,4aR,4bS,7R,8S,8aR,10aR)-8-acetyloxy-7-(2-hydroxyethyl)-1,4a,7-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate
CID 15098703
tert-butyl 1,4a,7-trimethyl-7-propan-2-yl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate
CID 23599986
methyl (1S,4aR,5S)-1,4a-dimethyl-6-methylidene-5-[(E)-3-methylpent-3-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 10903245
methyl (1R,4aR)-1,4a-dimethyl-5-oxo-3,4,6,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 59678403

Frequently Asked Questions

What is the IUPAC name of methyl (1R,4aR,4bS,8aS,10aR)-1,4a-dimethyl-7-propan-2-ylidene-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate?
The IUPAC name of methyl (1R,4aR,4bS,8aS,10aR)-1,4a-dimethyl-7-propan-2-ylidene-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate (CID 22296184) is methyl (1R,4aR,4bS,8aS,10aR)-1,4a-dimethyl-7-propan-2-ylidene-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate.
What is the SMILES notation for methyl (1R,4aR,4bS,8aS,10aR)-1,4a-dimethyl-7-propan-2-ylidene-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate?
The canonical SMILES for methyl (1R,4aR,4bS,8aS,10aR)-1,4a-dimethyl-7-propan-2-ylidene-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate is COC(=O)[C@]1(C)CCC[C@@]2(C)[C@H]1CC[C@H]1CC(=C(C)C)CC[C@@H]12.
What is the InChIKey of methyl (1R,4aR,4bS,8aS,10aR)-1,4a-dimethyl-7-propan-2-ylidene-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate?
The InChIKey is SBZPTBZWCRIWIE-FSAOVCISSA-N. The full InChI is InChI=1S/C21H34O2/c1-14(2)15-7-9-17-16(13-15)8-10-18-20(17,3)11-6-12-21(18,4)19(22)23-5/h16-18H,6-13H2,1-5H3/t16-,17-,18+,20+,21+/m0/s1.
What are the key properties of methyl (1R,4aR,4bS,8aS,10aR)-1,4a-dimethyl-7-propan-2-ylidene-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate?
methyl (1R,4aR,4bS,8aS,10aR)-1,4a-dimethyl-7-propan-2-ylidene-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate has a molecular weight of 318.50 g/mol, XLogP of 5.52, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4aR,4bS,8aS,10aR)-1,4a-dimethyl-7-propan-2-ylidene-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate is sourced from PubChem (CID 22296184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).