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

C25H44O2 — CID 23599986

IUPACtert-butyl 1,4a,7-trimethyl-7-propan-2-yl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate
SMILESCC(C)C1(C)CCC2C(CCC3C(C)(C(=O)OC(C)(C)C)CCCC23C)C1
InChIInChI=1S/C25H44O2/c1-17(2)23(6)15-12-19-18(16-23)10-11-20-24(19,7)13-9-14-25(20,8)21(26)27-22(3,4)5/h17-20H,9-16H2,1-8H3
InChIKeyVRHJVMYBWRZVDZ-UHFFFAOYSA-N
MW376.63 g/mol
LogP7.01
Rot. Bonds2

About 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

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 (PubChem CID 23599986) has the molecular formula C25H44O2 and a molecular weight of 376.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-butyl 1,4a,7-trimethyl-7-propan-2-yl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate
PubChem CID23599986
Molecular FormulaC25H44O2
Molecular Weight376.63 g/mol
Exact Mass376.33
IUPAC Nametert-butyl 1,4a,7-trimethyl-7-propan-2-yl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate
SMILESCC(C)C1(C)CCC2C(CCC3C(C)(C(=O)OC(C)(C)C)CCCC23C)C1
InChIInChI=1S/C25H44O2/c1-17(2)23(6)15-12-19-18(16-23)10-11-20-24(19,7)13-9-14-25(20,8)21(26)27-22(3,4)5/h17-20H,9-16H2,1-8H3
InChIKeyVRHJVMYBWRZVDZ-UHFFFAOYSA-N
XLogP7.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.63
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

(2-cyclohexyloxy-2-oxoethyl) 7-hydroxy-1,4a-dimethyl-7-propan-2-yl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylate
CID 23599965
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 (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
7-(carboxymethyl)-1,4a,7-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthrene-1-carboxylic acid
CID 153490928
(1R,4S,5R,9S,10S,13R,14R,15S)-15-hydroxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 162895179
(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 (1R,4aR)-1,4a,6-trimethyl-5-(4-methyl-3-oxopentyl)-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
CID 134970540
methyl 1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,8a,9,10,10a-decahydrophenanthrene-1-carboxylate
CID 578287
methyl 5,9,13-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate
CID 534680
(1S,4R,9R,10S,13R,14R)-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 67250652
[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (4R,11aR,11bS)-4,9,11b-trimethyl-8-methylidene-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4a,5,6,6a,7,10,11,11a-decahydro-1H-cyclohepta[a]naphthalene-4-carboxylate
CID 130291756

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C1(C)CCC2C(CCC3C(C)(C(=O)OC(C)(C)C)CCCC23C)C1.
What is the InChIKey of 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?
The InChIKey is VRHJVMYBWRZVDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44O2/c1-17(2)23(6)15-12-19-18(16-23)10-11-20-24(19,7)13-9-14-25(20,8)21(26)27-22(3,4)5/h17-20H,9-16H2,1-8H3.
What are the key properties of 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?
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 has a molecular weight of 376.63 g/mol, XLogP of 7.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 23599986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).