(1R,4aR,4bR,10aR)-1-methyl-7-propan-2-yl-3,4,4a,4b,5,6,10,10a-octahydro-2H-phenanthrene-1-carbaldehyde

C19H28O — CID 129230343

IUPAC(1R,4aR,4bR,10aR)-1-methyl-7-propan-2-yl-3,4,4a,4b,5,6,10,10a-octahydro-2H-phenanthrene-1-carbaldehyde
SMILESCC(C)C1=CC2=CC[C@@H]3[C@H](CCC[C@@]3(C)C=O)[C@H]2CC1
InChIInChI=1S/C19H28O/c1-13(2)14-6-8-16-15(11-14)7-9-18-17(16)5-4-10-19(18,3)12-20/h7,11-13,16-18H,4-6,8-10H2,1-3H3/t16-,17+,18+,19-/m0/s1
InChIKeyBABZAVHYRJHYDM-MANSERQUSA-N
MW272.43 g/mol
LogP4.93
Rot. Bonds2

About (1R,4aR,4bR,10aR)-1-methyl-7-propan-2-yl-3,4,4a,4b,5,6,10,10a-octahydro-2H-phenanthrene-1-carbaldehyde

(1R,4aR,4bR,10aR)-1-methyl-7-propan-2-yl-3,4,4a,4b,5,6,10,10a-octahydro-2H-phenanthrene-1-carbaldehyde (PubChem CID 129230343) has the molecular formula C19H28O and a molecular weight of 272.43 g/mol. Its IUPAC name is (1R,4aR,4bR,10aR)-1-methyl-7-propan-2-yl-3,4,4a,4b,5,6,10,10a-octahydro-2H-phenanthrene-1-carbaldehyde.

Molecular Properties

Compound Name(1R,4aR,4bR,10aR)-1-methyl-7-propan-2-yl-3,4,4a,4b,5,6,10,10a-octahydro-2H-phenanthrene-1-carbaldehyde
PubChem CID129230343
Molecular FormulaC19H28O
Molecular Weight272.43 g/mol
Exact Mass272.21
IUPAC Name(1R,4aR,4bR,10aR)-1-methyl-7-propan-2-yl-3,4,4a,4b,5,6,10,10a-octahydro-2H-phenanthrene-1-carbaldehyde
SMILESCC(C)C1=CC2=CC[C@@H]3[C@H](CCC[C@@]3(C)C=O)[C@H]2CC1
InChIInChI=1S/C19H28O/c1-13(2)14-6-8-16-15(11-14)7-9-18-17(16)5-4-10-19(18,3)12-20/h7,11-13,16-18H,4-6,8-10H2,1-3H3/t16-,17+,18+,19-/m0/s1
InChIKeyBABZAVHYRJHYDM-MANSERQUSA-N
XLogP4.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.43
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1R,4aR,4bR,10aR)-1-methyl-7-propan-2-yl-3,4,4a,4b,5,6,10,10a-octahydro-2H-phenanthrene-1-carbaldehyde with MolForge

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Related Compounds

(4a-methyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydro-1H-phenanthren-1-yl)oxy-methyl-nitrosophosphane
CID 143482292
(1R,4aR,4bR,10aR)-1-(iodomethyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene
CID 102381702
(1R,4aR,4bR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid
CID 118395392
(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate
CID 25099
[(1R,4aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthren-1-yl]methanamine
CID 67777006
(1R,4aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate;manganese
CID 11394172
(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate;barium(2+)
CID 21118173
sodium (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate
CID 23678979
(1S,4aR,4bR,10aR)-1,4a-dimethyl-6-oxo-7-propan-2-yl-3,4,4b,5,10,10a-hexahydro-2H-phenanthrene-1-carbaldehyde
CID 162975114
(1R,4aR,4bS,10aR)-1-methyl-7-propan-2-yl-3,4,4a,4b,5,6,7,8,8a,9,10,10a-dodecahydro-2H-phenanthrene-1-carbaldehyde
CID 129230341
methyl (1S,4aS,4bS,10aS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylate
CID 26079670
(1S,4aS,4bR,10aS)-1,3,4a-trimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydro-1H-phenanthrene
CID 157278092

Frequently Asked Questions

What is the IUPAC name of (1R,4aR,4bR,10aR)-1-methyl-7-propan-2-yl-3,4,4a,4b,5,6,10,10a-octahydro-2H-phenanthrene-1-carbaldehyde?
The IUPAC name of (1R,4aR,4bR,10aR)-1-methyl-7-propan-2-yl-3,4,4a,4b,5,6,10,10a-octahydro-2H-phenanthrene-1-carbaldehyde (CID 129230343) is (1R,4aR,4bR,10aR)-1-methyl-7-propan-2-yl-3,4,4a,4b,5,6,10,10a-octahydro-2H-phenanthrene-1-carbaldehyde.
What is the SMILES notation for (1R,4aR,4bR,10aR)-1-methyl-7-propan-2-yl-3,4,4a,4b,5,6,10,10a-octahydro-2H-phenanthrene-1-carbaldehyde?
The canonical SMILES for (1R,4aR,4bR,10aR)-1-methyl-7-propan-2-yl-3,4,4a,4b,5,6,10,10a-octahydro-2H-phenanthrene-1-carbaldehyde is CC(C)C1=CC2=CC[C@@H]3[C@H](CCC[C@@]3(C)C=O)[C@H]2CC1.
What is the InChIKey of (1R,4aR,4bR,10aR)-1-methyl-7-propan-2-yl-3,4,4a,4b,5,6,10,10a-octahydro-2H-phenanthrene-1-carbaldehyde?
The InChIKey is BABZAVHYRJHYDM-MANSERQUSA-N. The full InChI is InChI=1S/C19H28O/c1-13(2)14-6-8-16-15(11-14)7-9-18-17(16)5-4-10-19(18,3)12-20/h7,11-13,16-18H,4-6,8-10H2,1-3H3/t16-,17+,18+,19-/m0/s1.
What are the key properties of (1R,4aR,4bR,10aR)-1-methyl-7-propan-2-yl-3,4,4a,4b,5,6,10,10a-octahydro-2H-phenanthrene-1-carbaldehyde?
(1R,4aR,4bR,10aR)-1-methyl-7-propan-2-yl-3,4,4a,4b,5,6,10,10a-octahydro-2H-phenanthrene-1-carbaldehyde has a molecular weight of 272.43 g/mol, XLogP of 4.93, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aR,4bR,10aR)-1-methyl-7-propan-2-yl-3,4,4a,4b,5,6,10,10a-octahydro-2H-phenanthrene-1-carbaldehyde is sourced from PubChem (CID 129230343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).