(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

C19H32O — CID 129230341

IUPAC(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
SMILESCC(C)C1CC[C@H]2C(CC[C@@H]3[C@@H]2CCC[C@@]3(C)C=O)C1
InChIInChI=1S/C19H32O/c1-13(2)14-6-8-16-15(11-14)7-9-18-17(16)5-4-10-19(18,3)12-20/h12-18H,4-11H2,1-3H3/t14?,15?,16-,17+,18+,19-/m0/s1
InChIKeyFKXPCOANVGIEDO-KQFWTADKSA-N
MW276.46 g/mol
LogP5.09
Rot. Bonds2

About (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

(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 (PubChem CID 129230341) has the molecular formula C19H32O and a molecular weight of 276.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID129230341
Molecular FormulaC19H32O
Molecular Weight276.46 g/mol
Exact Mass276.25
IUPAC Name(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
SMILESCC(C)C1CC[C@H]2C(CC[C@@H]3[C@@H]2CCC[C@@]3(C)C=O)C1
InChIInChI=1S/C19H32O/c1-13(2)14-6-8-16-15(11-14)7-9-18-17(16)5-4-10-19(18,3)12-20/h12-18H,4-11H2,1-3H3/t14?,15?,16-,17+,18+,19-/m0/s1
InChIKeyFKXPCOANVGIEDO-KQFWTADKSA-N
XLogP5.09
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500276.46
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(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-carboxylic acid
CID 129231859
2-[(1S,4aR,4bS,7S,8aR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]propanedinitrile
CID 91097678
[(1R,4aR,4bS,7R,8aR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methanol
CID 76966698
[(1R,4aR,4bR,7S,8aR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methanamine
CID 92969815
(2'R,4bR)-2',4b-dimethyl-2-propan-2-ylspiro[1,2,3,4,4a,5,6,7,8a,9,10,10a-dodecahydrophenanthrene-8,1'-cyclopropane]
CID 143481590
(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
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
(2R,4aS,8aR)-2-propan-2-yl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 129374932
ethane;1-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;2-propan-2-yl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 142300008
1-hydroxy-4-propan-2-ylcyclohexane-1-carbaldehyde
CID 130035277
(3R,4aS,5R,8aS)-5,8a-dimethyl-3-propan-2-yl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene
CID 154723915

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)C1CC[C@H]2C(CC[C@@H]3[C@@H]2CCC[C@@]3(C)C=O)C1.
What is the InChIKey of (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?
The InChIKey is FKXPCOANVGIEDO-KQFWTADKSA-N. The full InChI is InChI=1S/C19H32O/c1-13(2)14-6-8-16-15(11-14)7-9-18-17(16)5-4-10-19(18,3)12-20/h12-18H,4-11H2,1-3H3/t14?,15?,16-,17+,18+,19-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 276.46 g/mol, XLogP of 5.09, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 129230341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).