(2E)-2-[(4aR,5R,8S)-5-hydroxy-4a,8-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-ylidene]propanal

C15H22O2 — CID 162907933

IUPAC(2E)-2-[(4aR,5R,8S)-5-hydroxy-4a,8-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-ylidene]propanal
SMILESC/C(C=O)=C1\C=C2[C@@H](C)CC[C@@H](O)[C@]2(C)CC1
InChIInChI=1S/C15H22O2/c1-10-4-5-14(17)15(3)7-6-12(8-13(10)15)11(2)9-16/h8-10,14,17H,4-7H2,1-3H3/b12-11+/t10-,14+,15+/m0/s1
InChIKeyQATFWOVEOOADOD-XZPHSAEASA-N
MW234.34 g/mol
LogP3.02
Rot. Bonds1

About (2E)-2-[(4aR,5R,8S)-5-hydroxy-4a,8-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-ylidene]propanal

(2E)-2-[(4aR,5R,8S)-5-hydroxy-4a,8-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-ylidene]propanal (PubChem CID 162907933) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (2E)-2-[(4aR,5R,8S)-5-hydroxy-4a,8-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-ylidene]propanal.

Molecular Properties

Compound Name(2E)-2-[(4aR,5R,8S)-5-hydroxy-4a,8-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-ylidene]propanal
PubChem CID162907933
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(2E)-2-[(4aR,5R,8S)-5-hydroxy-4a,8-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-ylidene]propanal
SMILESC/C(C=O)=C1\C=C2[C@@H](C)CC[C@@H](O)[C@]2(C)CC1
InChIInChI=1S/C15H22O2/c1-10-4-5-14(17)15(3)7-6-12(8-13(10)15)11(2)9-16/h8-10,14,17H,4-7H2,1-3H3/b12-11+/t10-,14+,15+/m0/s1
InChIKeyQATFWOVEOOADOD-XZPHSAEASA-N
XLogP3.02
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-4-[(1S,4aR,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-methylbut-2-enal
CID 57409862
(E)-4-[(1S,4R,4aR,6S,8aR)-4,6-dihydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-2-methylbut-2-enal
CID 57409863
Guignarderemophilane E
CID 122187760
3-hydroxy-4a-methyl-7-propan-2-yl-3,4,5,6-tetrahydro-2H-naphthalene-1-carbaldehyde
CID 162881297
(2Z)-2-[(4aR,5R,8S)-5-hydroxy-4a,8-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-ylidene]propanal
CID 162907934
(4aR,7S)-7-hydroxy-4-[(3R)-5-hydroxy-3-methylpentyl]-3,4a,8,8-tetramethyl-6,7-dihydro-5H-naphthalen-2-one
CID 24812681
(E)-3-(2-hydroxycyclohexyl)but-2-enal
CID 10855889
(2E,4E,6E,8E,10E,12E)-13-(3-hydroxy-2,2,6-trimethylcyclohexyl)-2,7,11-trimethyltrideca-2,4,6,8,10,12-hexaenal
CID 87773808
(2E,4E)-5-[(4aR,7S)-7-hydroxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-2-methylpenta-2,4-dienal
CID 88973146
(2E,4E)-5-[(1S,2S,4aR,6R,7S,8S,8aS)-7-hydroxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-2-methylpenta-2,4-dienal
CID 89355301
(1R)-2,8a-dimethyl-6-methylidene-1,2,3,4,7,8-hexahydronaphthalen-1-ol
CID 145414538
(1R,8aS)-2,8a-dimethyl-6-methylidene-1,2,3,4,7,8-hexahydronaphthalen-1-ol
CID 145414543

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(4aR,5R,8S)-5-hydroxy-4a,8-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-ylidene]propanal?
The IUPAC name of (2E)-2-[(4aR,5R,8S)-5-hydroxy-4a,8-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-ylidene]propanal (CID 162907933) is (2E)-2-[(4aR,5R,8S)-5-hydroxy-4a,8-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-ylidene]propanal.
What is the SMILES notation for (2E)-2-[(4aR,5R,8S)-5-hydroxy-4a,8-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-ylidene]propanal?
The canonical SMILES for (2E)-2-[(4aR,5R,8S)-5-hydroxy-4a,8-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-ylidene]propanal is C/C(C=O)=C1\C=C2[C@@H](C)CC[C@@H](O)[C@]2(C)CC1.
What is the InChIKey of (2E)-2-[(4aR,5R,8S)-5-hydroxy-4a,8-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-ylidene]propanal?
The InChIKey is QATFWOVEOOADOD-XZPHSAEASA-N. The full InChI is InChI=1S/C15H22O2/c1-10-4-5-14(17)15(3)7-6-12(8-13(10)15)11(2)9-16/h8-10,14,17H,4-7H2,1-3H3/b12-11+/t10-,14+,15+/m0/s1.
What are the key properties of (2E)-2-[(4aR,5R,8S)-5-hydroxy-4a,8-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-ylidene]propanal?
(2E)-2-[(4aR,5R,8S)-5-hydroxy-4a,8-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-ylidene]propanal has a molecular weight of 234.34 g/mol, XLogP of 3.02, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(4aR,5R,8S)-5-hydroxy-4a,8-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-ylidene]propanal is sourced from PubChem (CID 162907933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).