(1S,3aS,5R,7aR)-3a-hydroxy-5-(3-hydroxypropyl)-7a-methyl-2,3,4,5,6,7-hexahydro-1H-indene-1-carbaldehyde

C14H24O3 — CID 57194905

IUPAC(1S,3aS,5R,7aR)-3a-hydroxy-5-(3-hydroxypropyl)-7a-methyl-2,3,4,5,6,7-hexahydro-1H-indene-1-carbaldehyde
SMILESC[C@]12CC[C@H](CCCO)C[C@@]1(O)CC[C@@H]2C=O
InChIInChI=1S/C14H24O3/c1-13-6-4-11(3-2-8-15)9-14(13,17)7-5-12(13)10-16/h10-12,15,17H,2-9H2,1H3/t11-,12+,13+,14-/m0/s1
InChIKeyPMRQLZUFEKDUQH-DGAVXFQQSA-N
MW240.34 g/mol
LogP1.91
Rot. Bonds4

About (1S,3aS,5R,7aR)-3a-hydroxy-5-(3-hydroxypropyl)-7a-methyl-2,3,4,5,6,7-hexahydro-1H-indene-1-carbaldehyde

(1S,3aS,5R,7aR)-3a-hydroxy-5-(3-hydroxypropyl)-7a-methyl-2,3,4,5,6,7-hexahydro-1H-indene-1-carbaldehyde (PubChem CID 57194905) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is (1S,3aS,5R,7aR)-3a-hydroxy-5-(3-hydroxypropyl)-7a-methyl-2,3,4,5,6,7-hexahydro-1H-indene-1-carbaldehyde.

Molecular Properties

Compound Name(1S,3aS,5R,7aR)-3a-hydroxy-5-(3-hydroxypropyl)-7a-methyl-2,3,4,5,6,7-hexahydro-1H-indene-1-carbaldehyde
PubChem CID57194905
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Name(1S,3aS,5R,7aR)-3a-hydroxy-5-(3-hydroxypropyl)-7a-methyl-2,3,4,5,6,7-hexahydro-1H-indene-1-carbaldehyde
SMILESC[C@]12CC[C@H](CCCO)C[C@@]1(O)CC[C@@H]2C=O
InChIInChI=1S/C14H24O3/c1-13-6-4-11(3-2-8-15)9-14(13,17)7-5-12(13)10-16/h10-12,15,17H,2-9H2,1H3/t11-,12+,13+,14-/m0/s1
InChIKeyPMRQLZUFEKDUQH-DGAVXFQQSA-N
XLogP1.91
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3aS,5R,7aR)-3a-hydroxy-5-(3-hydroxypropyl)-7a-methyl-2,3,4,5,6,7-hexahydro-1H-indene-1-carbaldehyde?
The IUPAC name of (1S,3aS,5R,7aR)-3a-hydroxy-5-(3-hydroxypropyl)-7a-methyl-2,3,4,5,6,7-hexahydro-1H-indene-1-carbaldehyde (CID 57194905) is (1S,3aS,5R,7aR)-3a-hydroxy-5-(3-hydroxypropyl)-7a-methyl-2,3,4,5,6,7-hexahydro-1H-indene-1-carbaldehyde.
What is the SMILES notation for (1S,3aS,5R,7aR)-3a-hydroxy-5-(3-hydroxypropyl)-7a-methyl-2,3,4,5,6,7-hexahydro-1H-indene-1-carbaldehyde?
The canonical SMILES for (1S,3aS,5R,7aR)-3a-hydroxy-5-(3-hydroxypropyl)-7a-methyl-2,3,4,5,6,7-hexahydro-1H-indene-1-carbaldehyde is C[C@]12CC[C@H](CCCO)C[C@@]1(O)CC[C@@H]2C=O.
What is the InChIKey of (1S,3aS,5R,7aR)-3a-hydroxy-5-(3-hydroxypropyl)-7a-methyl-2,3,4,5,6,7-hexahydro-1H-indene-1-carbaldehyde?
The InChIKey is PMRQLZUFEKDUQH-DGAVXFQQSA-N. The full InChI is InChI=1S/C14H24O3/c1-13-6-4-11(3-2-8-15)9-14(13,17)7-5-12(13)10-16/h10-12,15,17H,2-9H2,1H3/t11-,12+,13+,14-/m0/s1.
What are the key properties of (1S,3aS,5R,7aR)-3a-hydroxy-5-(3-hydroxypropyl)-7a-methyl-2,3,4,5,6,7-hexahydro-1H-indene-1-carbaldehyde?
(1S,3aS,5R,7aR)-3a-hydroxy-5-(3-hydroxypropyl)-7a-methyl-2,3,4,5,6,7-hexahydro-1H-indene-1-carbaldehyde has a molecular weight of 240.34 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,5R,7aR)-3a-hydroxy-5-(3-hydroxypropyl)-7a-methyl-2,3,4,5,6,7-hexahydro-1H-indene-1-carbaldehyde is sourced from PubChem (CID 57194905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).