1-hydroxy-8a-methylspiro[4,4a,5,6,7,8-hexahydro-3H-naphthalene-2,1'-cyclopentane]-1-carbaldehyde

C16H26O2 — CID 10586805

IUPAC1-hydroxy-8a-methylspiro[4,4a,5,6,7,8-hexahydro-3H-naphthalene-2,1'-cyclopentane]-1-carbaldehyde
SMILESCC12CCCCC1CCC1(CCCC1)C2(O)C=O
InChIInChI=1S/C16H26O2/c1-14-8-3-2-6-13(14)7-11-15(9-4-5-10-15)16(14,18)12-17/h12-13,18H,2-11H2,1H3
InChIKeyBMWVHVUXNBAKGK-UHFFFAOYSA-N
MW250.38 g/mol
LogP3.47
Rot. Bonds1

About 1-hydroxy-8a-methylspiro[4,4a,5,6,7,8-hexahydro-3H-naphthalene-2,1'-cyclopentane]-1-carbaldehyde

1-hydroxy-8a-methylspiro[4,4a,5,6,7,8-hexahydro-3H-naphthalene-2,1'-cyclopentane]-1-carbaldehyde (PubChem CID 10586805) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is 1-hydroxy-8a-methylspiro[4,4a,5,6,7,8-hexahydro-3H-naphthalene-2,1'-cyclopentane]-1-carbaldehyde.

Molecular Properties

Compound Name1-hydroxy-8a-methylspiro[4,4a,5,6,7,8-hexahydro-3H-naphthalene-2,1'-cyclopentane]-1-carbaldehyde
PubChem CID10586805
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Name1-hydroxy-8a-methylspiro[4,4a,5,6,7,8-hexahydro-3H-naphthalene-2,1'-cyclopentane]-1-carbaldehyde
SMILESCC12CCCCC1CCC1(CCCC1)C2(O)C=O
InChIInChI=1S/C16H26O2/c1-14-8-3-2-6-13(14)7-11-15(9-4-5-10-15)16(14,18)12-17/h12-13,18H,2-11H2,1H3
InChIKeyBMWVHVUXNBAKGK-UHFFFAOYSA-N
XLogP3.47
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 53.47
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

(3S)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanal
CID 46837459
(1S,4aS,4bS,5R,8aR,10aR)-5-hydroxy-1,4a-dimethyl-8-oxo-5-propan-2-yl-2,3,4,4b,6,7,8a,9,10,10a-decahydrophenanthrene-1-carbaldehyde
CID 162934208
(3R)-5-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanal
CID 162962853
(1S,4aR,5S,6S,8aS)-6-hydroxy-5-[(3S)-5-hydroxy-3-methylpentyl]-1,4a,6-trimethyl-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde
CID 162972565
(2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-one
CID 163038015
(3S)-5-[(1S,2S,4aS,5S,8aR)-2-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanal
CID 163097188
(1R,2S,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carbaldehyde
CID 10705120
(8S,9R,10S,13S,14R)-3-hydroxy-1,2,4,5,6,7,8,9,10,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-3-carbaldehyde
CID 57070681
Oxygonal
CID 129671706
2-[(5,7-Dimethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl)methyl]-3,3,3-trifluoro-2-hydroxypropanal
CID 174551921
2-(4a-Hydroxy-1,2-dimethyl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl)acetaldehyde
CID 72665298
Pregnan-20,21-ketole
CID 129635890

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-8a-methylspiro[4,4a,5,6,7,8-hexahydro-3H-naphthalene-2,1'-cyclopentane]-1-carbaldehyde?
The IUPAC name of 1-hydroxy-8a-methylspiro[4,4a,5,6,7,8-hexahydro-3H-naphthalene-2,1'-cyclopentane]-1-carbaldehyde (CID 10586805) is 1-hydroxy-8a-methylspiro[4,4a,5,6,7,8-hexahydro-3H-naphthalene-2,1'-cyclopentane]-1-carbaldehyde.
What is the SMILES notation for 1-hydroxy-8a-methylspiro[4,4a,5,6,7,8-hexahydro-3H-naphthalene-2,1'-cyclopentane]-1-carbaldehyde?
The canonical SMILES for 1-hydroxy-8a-methylspiro[4,4a,5,6,7,8-hexahydro-3H-naphthalene-2,1'-cyclopentane]-1-carbaldehyde is CC12CCCCC1CCC1(CCCC1)C2(O)C=O.
What is the InChIKey of 1-hydroxy-8a-methylspiro[4,4a,5,6,7,8-hexahydro-3H-naphthalene-2,1'-cyclopentane]-1-carbaldehyde?
The InChIKey is BMWVHVUXNBAKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2/c1-14-8-3-2-6-13(14)7-11-15(9-4-5-10-15)16(14,18)12-17/h12-13,18H,2-11H2,1H3.
What are the key properties of 1-hydroxy-8a-methylspiro[4,4a,5,6,7,8-hexahydro-3H-naphthalene-2,1'-cyclopentane]-1-carbaldehyde?
1-hydroxy-8a-methylspiro[4,4a,5,6,7,8-hexahydro-3H-naphthalene-2,1'-cyclopentane]-1-carbaldehyde has a molecular weight of 250.38 g/mol, XLogP of 3.47, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-8a-methylspiro[4,4a,5,6,7,8-hexahydro-3H-naphthalene-2,1'-cyclopentane]-1-carbaldehyde is sourced from PubChem (CID 10586805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).