(2S)-2-[(3aR,4S,7aS)-4-hydroxy-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl]butanal

C14H22O2 — CID 88923566

IUPAC(2S)-2-[(3aR,4S,7aS)-4-hydroxy-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl]butanal
SMILESCC[C@H](C=O)C1=CC[C@H]2[C@@H](O)CCC[C@]12C
InChIInChI=1S/C14H22O2/c1-3-10(9-15)11-6-7-12-13(16)5-4-8-14(11,12)2/h6,9-10,12-13,16H,3-5,7-8H2,1-2H3/t10-,12+,13+,14-/m1/s1
InChIKeyLRGRSHGURLJICE-VZZFWQQMSA-N
MW222.33 g/mol
LogP2.71
Rot. Bonds3

About (2S)-2-[(3aR,4S,7aS)-4-hydroxy-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl]butanal

(2S)-2-[(3aR,4S,7aS)-4-hydroxy-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl]butanal (PubChem CID 88923566) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is (2S)-2-[(3aR,4S,7aS)-4-hydroxy-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl]butanal.

Molecular Properties

Compound Name(2S)-2-[(3aR,4S,7aS)-4-hydroxy-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl]butanal
PubChem CID88923566
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name(2S)-2-[(3aR,4S,7aS)-4-hydroxy-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl]butanal
SMILESCC[C@H](C=O)C1=CC[C@H]2[C@@H](O)CCC[C@]12C
InChIInChI=1S/C14H22O2/c1-3-10(9-15)11-6-7-12-13(16)5-4-8-14(11,12)2/h6,9-10,12-13,16H,3-5,7-8H2,1-2H3/t10-,12+,13+,14-/m1/s1
InChIKeyLRGRSHGURLJICE-VZZFWQQMSA-N
XLogP2.71
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-[(4S,7aS)-4-hydroxy-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl]butanal
CID 89258183
1-(1-hydroxypropan-2-yl)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 18736936
1-[(1S)-1-(2-ethyl-2-hydroxybutyl)sulfanylethyl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 143287001
(3aR,4S,7aS)-7a-methyl-1-[(2S)-pent-4-yn-2-yl]-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 59910671
(3aR,4S,7aS)-1-[(2R)-6-ethyl-6-hydroxyoct-4-yn-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 57052584
(3aR,4S,7aS)-1-[(2S)-1-(2,2-dimethylpropoxy)propan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 70880079
(3aR,4S,7aS)-1-[(2R)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 100993420
(3aR,4S,7aS)-1-[(2S)-6-hydroxy-6-methylhept-4-yn-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 59910670
1-(6-ethyl-2-hydroxyoct-4-en-2-yl)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 56988615
[(3aR,4S,7aS)-7a-methyl-1-[(2S)-1-oxopropan-2-yl]-3,3a,4,5,6,7-hexahydroinden-4-yl] acetate
CID 10800694
(7aS)-1-[(E,2S)-6,6-dimethylhept-4-en-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-one;(4S,7aS)-1-[(E,2S)-6-hydroxy-6-methylhept-4-en-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 162100883
(3S)-3-[(3aS,4R,7aS)-4,7a-dimethyl-3,3a,4,5,6,7-hexahydroinden-1-yl]butan-1-ol
CID 118545539

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3aR,4S,7aS)-4-hydroxy-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl]butanal?
The IUPAC name of (2S)-2-[(3aR,4S,7aS)-4-hydroxy-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl]butanal (CID 88923566) is (2S)-2-[(3aR,4S,7aS)-4-hydroxy-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl]butanal.
What is the SMILES notation for (2S)-2-[(3aR,4S,7aS)-4-hydroxy-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl]butanal?
The canonical SMILES for (2S)-2-[(3aR,4S,7aS)-4-hydroxy-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl]butanal is CC[C@H](C=O)C1=CC[C@H]2[C@@H](O)CCC[C@]12C.
What is the InChIKey of (2S)-2-[(3aR,4S,7aS)-4-hydroxy-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl]butanal?
The InChIKey is LRGRSHGURLJICE-VZZFWQQMSA-N. The full InChI is InChI=1S/C14H22O2/c1-3-10(9-15)11-6-7-12-13(16)5-4-8-14(11,12)2/h6,9-10,12-13,16H,3-5,7-8H2,1-2H3/t10-,12+,13+,14-/m1/s1.
What are the key properties of (2S)-2-[(3aR,4S,7aS)-4-hydroxy-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl]butanal?
(2S)-2-[(3aR,4S,7aS)-4-hydroxy-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl]butanal has a molecular weight of 222.33 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3aR,4S,7aS)-4-hydroxy-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl]butanal is sourced from PubChem (CID 88923566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).