(1R,4aR,8S)-8-iodo-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthrene-1-carbaldehyde

C18H27IO — CID 87087239

IUPAC(1R,4aR,8S)-8-iodo-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthrene-1-carbaldehyde
SMILESC[C@]1(I)CCC=C2C1CCC1[C@@]2(C)CCC[C@@]1(C)C=O
InChIInChI=1S/C18H27IO/c1-16(12-20)9-5-10-17(2)13-6-4-11-18(3,19)14(13)7-8-15(16)17/h6,12,14-15H,4-5,7-11H2,1-3H3/t14?,15?,16-,17-,18-/m0/s1
InChIKeyLRQARPKTKDMFTF-CNFALQKSSA-N
MW386.32 g/mol
LogP5.32
Rot. Bonds1

About (1R,4aR,8S)-8-iodo-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthrene-1-carbaldehyde

(1R,4aR,8S)-8-iodo-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthrene-1-carbaldehyde (PubChem CID 87087239) has the molecular formula C18H27IO and a molecular weight of 386.32 g/mol. Its IUPAC name is (1R,4aR,8S)-8-iodo-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthrene-1-carbaldehyde.

Molecular Properties

Compound Name(1R,4aR,8S)-8-iodo-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthrene-1-carbaldehyde
PubChem CID87087239
Molecular FormulaC18H27IO
Molecular Weight386.32 g/mol
Exact Mass386.11
IUPAC Name(1R,4aR,8S)-8-iodo-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthrene-1-carbaldehyde
SMILESC[C@]1(I)CCC=C2C1CCC1[C@@]2(C)CCC[C@@]1(C)C=O
InChIInChI=1S/C18H27IO/c1-16(12-20)9-5-10-17(2)13-6-4-11-18(3,19)14(13)7-8-15(16)17/h6,12,14-15H,4-5,7-11H2,1-3H3/t14?,15?,16-,17-,18-/m0/s1
InChIKeyLRQARPKTKDMFTF-CNFALQKSSA-N
XLogP5.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.32
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1R,4aR,8R,8aS,10aS)-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthrene-1,8-dicarbaldehyde
CID 89249816
(NE)-N-[[(1R,4aR,8S)-8-iodo-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methylidene]hydroxylamine
CID 87087224
(1R,4aR,8R,8aS,10aS)-8-ethenyl-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthrene-1-carbaldehyde
CID 58330134
methyl (1R,4aR,8S,10aS)-8-iodo-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate
CID 66641680
1-[(1R,4aR,8S)-8-iodo-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]prop-2-en-1-ol
CID 66641644
(1R,4aR,8S,8aR)-8-(hydroxymethyl)-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylic acid
CID 66641649
4-[[(1R,4aR,8R,8aS)-8-ethenyl-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methoxy]-4-oxobutanoic acid
CID 89293070
(4R,4aS,12bS)-4,12b-dimethyl-6,8,11-trioxo-2,3,4a,5-tetrahydro-1H-benzo[a]anthracene-4-carbaldehyde
CID 163007064
(NE)-N-[[(1R,4aR,7S,8aS,10aS)-7-ethyl-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthren-1-yl]methylidene]hydroxylamine
CID 88916020
(1R,4aS,10aR)-8-methoxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbaldehyde
CID 24764342
(1S,4aS,10aR)-1,4a-dimethyl-9-oxo-7-propan-2-yl-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carbaldehyde
CID 101109039
(1S,5S,6R,8aS)-5-(3-hydroxy-3-methylbutyl)-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carbaldehyde
CID 11109108

Frequently Asked Questions

What is the IUPAC name of (1R,4aR,8S)-8-iodo-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthrene-1-carbaldehyde?
The IUPAC name of (1R,4aR,8S)-8-iodo-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthrene-1-carbaldehyde (CID 87087239) is (1R,4aR,8S)-8-iodo-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthrene-1-carbaldehyde.
What is the SMILES notation for (1R,4aR,8S)-8-iodo-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthrene-1-carbaldehyde?
The canonical SMILES for (1R,4aR,8S)-8-iodo-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthrene-1-carbaldehyde is C[C@]1(I)CCC=C2C1CCC1[C@@]2(C)CCC[C@@]1(C)C=O.
What is the InChIKey of (1R,4aR,8S)-8-iodo-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthrene-1-carbaldehyde?
The InChIKey is LRQARPKTKDMFTF-CNFALQKSSA-N. The full InChI is InChI=1S/C18H27IO/c1-16(12-20)9-5-10-17(2)13-6-4-11-18(3,19)14(13)7-8-15(16)17/h6,12,14-15H,4-5,7-11H2,1-3H3/t14?,15?,16-,17-,18-/m0/s1.
What are the key properties of (1R,4aR,8S)-8-iodo-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthrene-1-carbaldehyde?
(1R,4aR,8S)-8-iodo-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthrene-1-carbaldehyde has a molecular weight of 386.32 g/mol, XLogP of 5.32, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aR,8S)-8-iodo-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthrene-1-carbaldehyde is sourced from PubChem (CID 87087239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).