(1S,3R,4aR,5S,7S,8aS)-7-hydroxy-5-methyl-3-prop-1-en-2-yl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbaldehyde

C15H24O2 — CID 162891364

IUPAC(1S,3R,4aR,5S,7S,8aS)-7-hydroxy-5-methyl-3-prop-1-en-2-yl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbaldehyde
SMILESC=C(C)[C@@H]1C[C@H]2[C@H](C[C@@H](O)C[C@@H]2C)[C@@H](C=O)C1
InChIInChI=1S/C15H24O2/c1-9(2)11-5-12(8-16)15-7-13(17)4-10(3)14(15)6-11/h8,10-15,17H,1,4-7H2,2-3H3/t10-,11-,12+,13-,14+,15+/m0/s1
InChIKeyGOELXXTWMYTHIT-XDSHMYFISA-N
MW236.35 g/mol
LogP2.81
Rot. Bonds2

About (1S,3R,4aR,5S,7S,8aS)-7-hydroxy-5-methyl-3-prop-1-en-2-yl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbaldehyde

(1S,3R,4aR,5S,7S,8aS)-7-hydroxy-5-methyl-3-prop-1-en-2-yl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbaldehyde (PubChem CID 162891364) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (1S,3R,4aR,5S,7S,8aS)-7-hydroxy-5-methyl-3-prop-1-en-2-yl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbaldehyde.

Molecular Properties

Compound Name(1S,3R,4aR,5S,7S,8aS)-7-hydroxy-5-methyl-3-prop-1-en-2-yl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbaldehyde
PubChem CID162891364
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(1S,3R,4aR,5S,7S,8aS)-7-hydroxy-5-methyl-3-prop-1-en-2-yl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbaldehyde
SMILESC=C(C)[C@@H]1C[C@H]2[C@H](C[C@@H](O)C[C@@H]2C)[C@@H](C=O)C1
InChIInChI=1S/C15H24O2/c1-9(2)11-5-12(8-16)15-7-13(17)4-10(3)14(15)6-11/h8,10-15,17H,1,4-7H2,2-3H3/t10-,11-,12+,13-,14+,15+/m0/s1
InChIKeyGOELXXTWMYTHIT-XDSHMYFISA-N
XLogP2.81
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 52.81
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'}

Analyze (1S,3R,4aR,5S,7S,8aS)-7-hydroxy-5-methyl-3-prop-1-en-2-yl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbaldehyde with MolForge

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Related Compounds

8-hydroxy-6-methyl-3-prop-1-en-2-ylspiro[4.5]decane-10-carbaldehyde
CID 3504626
1,3-dimethyl-5-prop-1-en-2-ylcyclohexane
CID 90969258
5-prop-1-en-2-ylbicyclo[2.2.1]heptane-2-carbaldehyde
CID 71327451
cis-(1S,3R)-2-methylidene-5-prop-1-en-2-ylcyclohexane-1,3-diol
CID 130741612
[(3R,5S,6R,8S,10R)-8-hydroxy-6-methyl-3-prop-1-en-2-ylspiro[4.5]decan-10-yl]methyl acetate
CID 102057388
cis-(1R,2R)-2-prop-1-en-2-ylcyclohexane-1-carbaldehyde
CID 102109585
2,3-dimethylcyclobutane-1-carbaldehyde
CID 54074602
formic acid;3-methylcyclobutan-1-ol
CID 175459565
2,5-dimethylbicyclo[2.2.0]hexane
CID 91558991
3-prop-1-en-2-yl-6-azabicyclo[3.1.1]heptane
CID 138718018
[(1R,2S,5S)-2-methyl-5-prop-1-en-2-ylcyclohexyl]methanol
CID 130848342
3-hydroxybicyclo[3.2.1]octane-6-carbaldehyde
CID 149368057

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4aR,5S,7S,8aS)-7-hydroxy-5-methyl-3-prop-1-en-2-yl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbaldehyde?
The IUPAC name of (1S,3R,4aR,5S,7S,8aS)-7-hydroxy-5-methyl-3-prop-1-en-2-yl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbaldehyde (CID 162891364) is (1S,3R,4aR,5S,7S,8aS)-7-hydroxy-5-methyl-3-prop-1-en-2-yl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbaldehyde.
What is the SMILES notation for (1S,3R,4aR,5S,7S,8aS)-7-hydroxy-5-methyl-3-prop-1-en-2-yl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbaldehyde?
The canonical SMILES for (1S,3R,4aR,5S,7S,8aS)-7-hydroxy-5-methyl-3-prop-1-en-2-yl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbaldehyde is C=C(C)[C@@H]1C[C@H]2[C@H](C[C@@H](O)C[C@@H]2C)[C@@H](C=O)C1.
What is the InChIKey of (1S,3R,4aR,5S,7S,8aS)-7-hydroxy-5-methyl-3-prop-1-en-2-yl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbaldehyde?
The InChIKey is GOELXXTWMYTHIT-XDSHMYFISA-N. The full InChI is InChI=1S/C15H24O2/c1-9(2)11-5-12(8-16)15-7-13(17)4-10(3)14(15)6-11/h8,10-15,17H,1,4-7H2,2-3H3/t10-,11-,12+,13-,14+,15+/m0/s1.
What are the key properties of (1S,3R,4aR,5S,7S,8aS)-7-hydroxy-5-methyl-3-prop-1-en-2-yl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbaldehyde?
(1S,3R,4aR,5S,7S,8aS)-7-hydroxy-5-methyl-3-prop-1-en-2-yl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbaldehyde has a molecular weight of 236.35 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4aR,5S,7S,8aS)-7-hydroxy-5-methyl-3-prop-1-en-2-yl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carbaldehyde is sourced from PubChem (CID 162891364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).