(1S,3aR,4R,7S,7aS)-4-hydroxy-4-methyl-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroindene-1-carbaldehyde

C14H24O2 — CID 163049287

IUPAC(1S,3aR,4R,7S,7aS)-4-hydroxy-4-methyl-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroindene-1-carbaldehyde
SMILESCC(C)[C@@H]1CC[C@@](C)(O)[C@@H]2CC[C@H](C=O)[C@H]21
InChIInChI=1S/C14H24O2/c1-9(2)11-6-7-14(3,16)12-5-4-10(8-15)13(11)12/h8-13,16H,4-7H2,1-3H3/t10-,11+,12-,13+,14-/m1/s1
InChIKeyXECFDRGFRLJDOV-XHJNMGKDSA-N
MW224.34 g/mol
LogP2.64
Rot. Bonds2

About (1S,3aR,4R,7S,7aS)-4-hydroxy-4-methyl-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroindene-1-carbaldehyde

(1S,3aR,4R,7S,7aS)-4-hydroxy-4-methyl-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroindene-1-carbaldehyde (PubChem CID 163049287) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is (1S,3aR,4R,7S,7aS)-4-hydroxy-4-methyl-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroindene-1-carbaldehyde.

Molecular Properties

Compound Name(1S,3aR,4R,7S,7aS)-4-hydroxy-4-methyl-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroindene-1-carbaldehyde
PubChem CID163049287
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name(1S,3aR,4R,7S,7aS)-4-hydroxy-4-methyl-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroindene-1-carbaldehyde
SMILESCC(C)[C@@H]1CC[C@@](C)(O)[C@@H]2CC[C@H](C=O)[C@H]21
InChIInChI=1S/C14H24O2/c1-9(2)11-6-7-14(3,16)12-5-4-10(8-15)13(11)12/h8-13,16H,4-7H2,1-3H3/t10-,11+,12-,13+,14-/m1/s1
InChIKeyXECFDRGFRLJDOV-XHJNMGKDSA-N
XLogP2.64
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,3aR,4R,7S,7aS)-4-hydroxy-4-methyl-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroindene-1-carbaldehyde with MolForge

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Related Compounds

1-[(3aR,4R,7aS)-4-hydroxy-4-methyl-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroinden-1-yl]ethanone
CID 154790342
(1R,2S,4aR,5R,8S,8aS)-2,5-dimethyl-8-propan-2-yl-2,3,4,4a,6,7,8,8a-octahydro-1H-naphthalene-1,5-diol
CID 21140311
4-hydroxy-7-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-1-carbaldehyde
CID 163067243
(4aR,5S,8S,8aR)-5-hydroxy-5-methyl-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carbaldehyde
CID 101381938
5-hydroxy-5-methyl-8-propan-2-yl-4,4a,6,7,8,8a-hexahydro-3H-naphthalene-2-carbaldehyde
CID 73198139
(1S,4R)-1,4-dimethyl-7-propan-2-yl-2,3,3a,5,6,7,8,8a-octahydroazulene-1,4,8-triol
CID 146157343
8-hydroxy-3,8-dimethyl-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one
CID 73190634
2-(1-methyl-8-propan-2-yl-3-tricyclo[4.4.0.02,7]decanyl)propanoic acid
CID 129018732
(1S,4S,4aS,8aS)-1-methyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol
CID 163034278
(4aS,5R,8R,8aR)-8-hydroxy-3-(hydroxymethyl)-8-methyl-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one
CID 102401772
4,7-dimethoxy-15-propan-2-yltetracyclo[8.7.0.01,14.03,8]heptadeca-3,5,7-triene-11-carbaldehyde
CID 632029
(1S,4R,4aS,8aR)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol
CID 11990360

Frequently Asked Questions

What is the IUPAC name of (1S,3aR,4R,7S,7aS)-4-hydroxy-4-methyl-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroindene-1-carbaldehyde?
The IUPAC name of (1S,3aR,4R,7S,7aS)-4-hydroxy-4-methyl-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroindene-1-carbaldehyde (CID 163049287) is (1S,3aR,4R,7S,7aS)-4-hydroxy-4-methyl-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroindene-1-carbaldehyde.
What is the SMILES notation for (1S,3aR,4R,7S,7aS)-4-hydroxy-4-methyl-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroindene-1-carbaldehyde?
The canonical SMILES for (1S,3aR,4R,7S,7aS)-4-hydroxy-4-methyl-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroindene-1-carbaldehyde is CC(C)[C@@H]1CC[C@@](C)(O)[C@@H]2CC[C@H](C=O)[C@H]21.
What is the InChIKey of (1S,3aR,4R,7S,7aS)-4-hydroxy-4-methyl-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroindene-1-carbaldehyde?
The InChIKey is XECFDRGFRLJDOV-XHJNMGKDSA-N. The full InChI is InChI=1S/C14H24O2/c1-9(2)11-6-7-14(3,16)12-5-4-10(8-15)13(11)12/h8-13,16H,4-7H2,1-3H3/t10-,11+,12-,13+,14-/m1/s1.
What are the key properties of (1S,3aR,4R,7S,7aS)-4-hydroxy-4-methyl-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroindene-1-carbaldehyde?
(1S,3aR,4R,7S,7aS)-4-hydroxy-4-methyl-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroindene-1-carbaldehyde has a molecular weight of 224.34 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aR,4R,7S,7aS)-4-hydroxy-4-methyl-7-propan-2-yl-1,2,3,3a,5,6,7,7a-octahydroindene-1-carbaldehyde is sourced from PubChem (CID 163049287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).