(1aR,3aR,5S,7bS)-1a,3a,5,7b-tetramethyl-1b,2,3,5,6,7,7a,8,9,9a-decahydro-1H-cyclopropa[a]phenanthren-4-one

C19H30O — CID 10492588

IUPAC(1aR,3aR,5S,7bS)-1a,3a,5,7b-tetramethyl-1b,2,3,5,6,7,7a,8,9,9a-decahydro-1H-cyclopropa[a]phenanthren-4-one
SMILESC[C@H]1CCC2[C@@]3(C)CCC4C[C@@]4(C)C3CC[C@@]2(C)C1=O
InChIInChI=1S/C19H30O/c1-12-5-6-14-17(2)9-7-13-11-19(13,4)15(17)8-10-18(14,3)16(12)20/h12-15H,5-11H2,1-4H3/t12-,13?,14?,15?,17+,18+,19+/m0/s1
InChIKeyTVQXHCNUERIPLR-DMYKMZRDSA-N
MW274.45 g/mol
LogP4.84
Rot. Bonds

About (1aR,3aR,5S,7bS)-1a,3a,5,7b-tetramethyl-1b,2,3,5,6,7,7a,8,9,9a-decahydro-1H-cyclopropa[a]phenanthren-4-one

(1aR,3aR,5S,7bS)-1a,3a,5,7b-tetramethyl-1b,2,3,5,6,7,7a,8,9,9a-decahydro-1H-cyclopropa[a]phenanthren-4-one (PubChem CID 10492588) has the molecular formula C19H30O and a molecular weight of 274.45 g/mol. Its IUPAC name is (1aR,3aR,5S,7bS)-1a,3a,5,7b-tetramethyl-1b,2,3,5,6,7,7a,8,9,9a-decahydro-1H-cyclopropa[a]phenanthren-4-one.

Molecular Properties

Compound Name(1aR,3aR,5S,7bS)-1a,3a,5,7b-tetramethyl-1b,2,3,5,6,7,7a,8,9,9a-decahydro-1H-cyclopropa[a]phenanthren-4-one
PubChem CID10492588
Molecular FormulaC19H30O
Molecular Weight274.45 g/mol
Exact Mass274.23
IUPAC Name(1aR,3aR,5S,7bS)-1a,3a,5,7b-tetramethyl-1b,2,3,5,6,7,7a,8,9,9a-decahydro-1H-cyclopropa[a]phenanthren-4-one
SMILESC[C@H]1CCC2[C@@]3(C)CCC4C[C@@]4(C)C3CC[C@@]2(C)C1=O
InChIInChI=1S/C19H30O/c1-12-5-6-14-17(2)9-7-13-11-19(13,4)15(17)8-10-18(14,3)16(12)20/h12-15H,5-11H2,1-4H3/t12-,13?,14?,15?,17+,18+,19+/m0/s1
InChIKeyTVQXHCNUERIPLR-DMYKMZRDSA-N
XLogP4.84
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.45
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (1aR,3aR,5S,7bS)-1a,3a,5,7b-tetramethyl-1b,2,3,5,6,7,7a,8,9,9a-decahydro-1H-cyclopropa[a]phenanthren-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1aR,3aR,5S,7bS)-1a,3a,5,7b-tetramethyl-1b,2,3,5,6,7,7a,8,9,9a-decahydro-1H-cyclopropa[a]phenanthren-4-one?
The IUPAC name of (1aR,3aR,5S,7bS)-1a,3a,5,7b-tetramethyl-1b,2,3,5,6,7,7a,8,9,9a-decahydro-1H-cyclopropa[a]phenanthren-4-one (CID 10492588) is (1aR,3aR,5S,7bS)-1a,3a,5,7b-tetramethyl-1b,2,3,5,6,7,7a,8,9,9a-decahydro-1H-cyclopropa[a]phenanthren-4-one.
What is the SMILES notation for (1aR,3aR,5S,7bS)-1a,3a,5,7b-tetramethyl-1b,2,3,5,6,7,7a,8,9,9a-decahydro-1H-cyclopropa[a]phenanthren-4-one?
The canonical SMILES for (1aR,3aR,5S,7bS)-1a,3a,5,7b-tetramethyl-1b,2,3,5,6,7,7a,8,9,9a-decahydro-1H-cyclopropa[a]phenanthren-4-one is C[C@H]1CCC2[C@@]3(C)CCC4C[C@@]4(C)C3CC[C@@]2(C)C1=O.
What is the InChIKey of (1aR,3aR,5S,7bS)-1a,3a,5,7b-tetramethyl-1b,2,3,5,6,7,7a,8,9,9a-decahydro-1H-cyclopropa[a]phenanthren-4-one?
The InChIKey is TVQXHCNUERIPLR-DMYKMZRDSA-N. The full InChI is InChI=1S/C19H30O/c1-12-5-6-14-17(2)9-7-13-11-19(13,4)15(17)8-10-18(14,3)16(12)20/h12-15H,5-11H2,1-4H3/t12-,13?,14?,15?,17+,18+,19+/m0/s1.
What are the key properties of (1aR,3aR,5S,7bS)-1a,3a,5,7b-tetramethyl-1b,2,3,5,6,7,7a,8,9,9a-decahydro-1H-cyclopropa[a]phenanthren-4-one?
(1aR,3aR,5S,7bS)-1a,3a,5,7b-tetramethyl-1b,2,3,5,6,7,7a,8,9,9a-decahydro-1H-cyclopropa[a]phenanthren-4-one has a molecular weight of 274.45 g/mol, XLogP of 4.84, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1aR,3aR,5S,7bS)-1a,3a,5,7b-tetramethyl-1b,2,3,5,6,7,7a,8,9,9a-decahydro-1H-cyclopropa[a]phenanthren-4-one is sourced from PubChem (CID 10492588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).