2-[(3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]acetaldehyde

C21H30O3 — CID 89191868

IUPAC2-[(3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]acetaldehyde
SMILESC=C1/C(=C\C=C2/CCC[C@]3(C)C(CC=O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIInChI=1S/C21H30O3/c1-14-16(12-18(23)13-20(14)24)6-5-15-4-3-10-21(2)17(9-11-22)7-8-19(15)21/h5-6,11,17-20,23-24H,1,3-4,7-10,12-13H2,2H3/b15-5+,16-6-/t17?,18-,19+,20+,21-/m1/s1
InChIKeyAEAROUXMYARZPS-XWTFQWILSA-N
MW330.47 g/mol
LogP3.72
Rot. Bonds3

About 2-[(3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]acetaldehyde

2-[(3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]acetaldehyde (PubChem CID 89191868) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is 2-[(3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]acetaldehyde
PubChem CID89191868
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Name2-[(3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]acetaldehyde
SMILESC=C1/C(=C\C=C2/CCC[C@]3(C)C(CC=O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O
InChIInChI=1S/C21H30O3/c1-14-16(12-18(23)13-20(14)24)6-5-15-4-3-10-21(2)17(9-11-22)7-8-19(15)21/h5-6,11,17-20,23-24H,1,3-4,7-10,12-13H2,2H3/b15-5+,16-6-/t17?,18-,19+,20+,21-/m1/s1
InChIKeyAEAROUXMYARZPS-XWTFQWILSA-N
XLogP3.72
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(1R,7aR)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-cyclopropylbutane-1,3-dione
CID 123937715
trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(E,4S)-4-cyclopropyl-4-hydroxybut-2-enyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 135235382
(5E)-5-[(2Z)-2-[(1S,7aR)-1,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 59966631
trans-(1R,3S)-5-[2-[(1S,3aS,7aS)-1-(1,1-dihydroxyethyl)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 56626217
trans-(1R,3S,5Z)-5-[(2E)-2-[(1R,3aS,7aR)-1-[(2E,4E)-6-ethyl-6-hydroxyocta-2,4-dienyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 24744036
[(E)-1-cyclopropyl-4-[(4E)-4-[(2Z)-2-(3,5-dihydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]but-2-enyl] acetate
CID 10194959
trans-(1R,3S)-5-[2-[(1R,7aR)-7a-methyl-1-[(2R)-5-methylhex-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 90700971
(1R,5Z)-5-[(2E)-2-[(1R)-7a-methyl-1-[(E,2R)-5-methylhex-3-en-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 58899344
4-[(7aR)-4-[2-(3,5-dihydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-cyclopropylpent-2-en-1-one
CID 138114691
(4R)-4-[(1R,3aS,7aR)-4-[2-(3,5-dihydroxy-2-methylidenecyclohexylidene)ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]-1-cyclopropylpent-2-en-1-one
CID 171318074
trans-(1R,3S,5Z)-5-[2-[(1R,3aS,7aR)-1-[(2R,5S)-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 156599249
trans-(1S,3R)-5-[2-[(1R,3aS,7aR)-1-[(2R,5S)-5,6-dimethylheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-methylidenecyclohexane-1,3-diol
CID 171318196

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]acetaldehyde?
The IUPAC name of 2-[(3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]acetaldehyde (CID 89191868) is 2-[(3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]acetaldehyde.
What is the SMILES notation for 2-[(3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]acetaldehyde?
The canonical SMILES for 2-[(3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]acetaldehyde is C=C1/C(=C\C=C2/CCC[C@]3(C)C(CC=O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O.
What is the InChIKey of 2-[(3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]acetaldehyde?
The InChIKey is AEAROUXMYARZPS-XWTFQWILSA-N. The full InChI is InChI=1S/C21H30O3/c1-14-16(12-18(23)13-20(14)24)6-5-15-4-3-10-21(2)17(9-11-22)7-8-19(15)21/h5-6,11,17-20,23-24H,1,3-4,7-10,12-13H2,2H3/b15-5+,16-6-/t17?,18-,19+,20+,21-/m1/s1.
What are the key properties of 2-[(3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]acetaldehyde?
2-[(3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]acetaldehyde has a molecular weight of 330.47 g/mol, XLogP of 3.72, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,4E,7aR)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]acetaldehyde is sourced from PubChem (CID 89191868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).