(3aR,4S,5S,6aR)-5-hydroxy-4-methyl-3,3a,4,5,6,6a-hexahydropentalene-1-carbaldehyde

C10H14O2 — CID 10487261

IUPAC(3aR,4S,5S,6aR)-5-hydroxy-4-methyl-3,3a,4,5,6,6a-hexahydropentalene-1-carbaldehyde
SMILESC[C@H]1[C@@H]2CC=C(C=O)[C@@H]2C[C@@H]1O
InChIInChI=1S/C10H14O2/c1-6-8-3-2-7(5-11)9(8)4-10(6)12/h2,5-6,8-10,12H,3-4H2,1H3/t6-,8-,9-,10-/m0/s1
InChIKeyNUQOPBGKUYCDNC-LKEDHPFLSA-N
MW166.22 g/mol
LogP1.15
Rot. Bonds1

About (3aR,4S,5S,6aR)-5-hydroxy-4-methyl-3,3a,4,5,6,6a-hexahydropentalene-1-carbaldehyde

(3aR,4S,5S,6aR)-5-hydroxy-4-methyl-3,3a,4,5,6,6a-hexahydropentalene-1-carbaldehyde (PubChem CID 10487261) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is (3aR,4S,5S,6aR)-5-hydroxy-4-methyl-3,3a,4,5,6,6a-hexahydropentalene-1-carbaldehyde.

Molecular Properties

Compound Name(3aR,4S,5S,6aR)-5-hydroxy-4-methyl-3,3a,4,5,6,6a-hexahydropentalene-1-carbaldehyde
PubChem CID10487261
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name(3aR,4S,5S,6aR)-5-hydroxy-4-methyl-3,3a,4,5,6,6a-hexahydropentalene-1-carbaldehyde
SMILESC[C@H]1[C@@H]2CC=C(C=O)[C@@H]2C[C@@H]1O
InChIInChI=1S/C10H14O2/c1-6-8-3-2-7(5-11)9(8)4-10(6)12/h2,5-6,8-10,12H,3-4H2,1H3/t6-,8-,9-,10-/m0/s1
InChIKeyNUQOPBGKUYCDNC-LKEDHPFLSA-N
XLogP1.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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(1S,2R,3R,5R)-5-hydroxy-3-[(2Z)-6-methylhepta-2,5-dien-2-yl]-2-[(1S,2R)-2-methyl-5-oxocyclopent-3-en-1-yl]cyclopentane-1-carbaldehyde
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(1S,2R,3R,5S)-5-hydroxy-3-[(2Z)-6-methylhepta-2,5-dien-2-yl]-2-[(1S,2R)-2-methyl-5-oxocyclopent-3-en-1-yl]cyclopentane-1-carbaldehyde
CID 23427036
5-Hydroxy-12-(1-hydroxypropan-2-yl)-1,4-dimethyl-6-oxotricyclo[9.3.0.03,7]tetradeca-8,11-diene-8-carbaldehyde
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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,5S,6aR)-5-hydroxy-4-methyl-3,3a,4,5,6,6a-hexahydropentalene-1-carbaldehyde?
The IUPAC name of (3aR,4S,5S,6aR)-5-hydroxy-4-methyl-3,3a,4,5,6,6a-hexahydropentalene-1-carbaldehyde (CID 10487261) is (3aR,4S,5S,6aR)-5-hydroxy-4-methyl-3,3a,4,5,6,6a-hexahydropentalene-1-carbaldehyde.
What is the SMILES notation for (3aR,4S,5S,6aR)-5-hydroxy-4-methyl-3,3a,4,5,6,6a-hexahydropentalene-1-carbaldehyde?
The canonical SMILES for (3aR,4S,5S,6aR)-5-hydroxy-4-methyl-3,3a,4,5,6,6a-hexahydropentalene-1-carbaldehyde is C[C@H]1[C@@H]2CC=C(C=O)[C@@H]2C[C@@H]1O.
What is the InChIKey of (3aR,4S,5S,6aR)-5-hydroxy-4-methyl-3,3a,4,5,6,6a-hexahydropentalene-1-carbaldehyde?
The InChIKey is NUQOPBGKUYCDNC-LKEDHPFLSA-N. The full InChI is InChI=1S/C10H14O2/c1-6-8-3-2-7(5-11)9(8)4-10(6)12/h2,5-6,8-10,12H,3-4H2,1H3/t6-,8-,9-,10-/m0/s1.
What are the key properties of (3aR,4S,5S,6aR)-5-hydroxy-4-methyl-3,3a,4,5,6,6a-hexahydropentalene-1-carbaldehyde?
(3aR,4S,5S,6aR)-5-hydroxy-4-methyl-3,3a,4,5,6,6a-hexahydropentalene-1-carbaldehyde has a molecular weight of 166.22 g/mol, XLogP of 1.15, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,5S,6aR)-5-hydroxy-4-methyl-3,3a,4,5,6,6a-hexahydropentalene-1-carbaldehyde is sourced from PubChem (CID 10487261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).