(1S,5S,6R,8aS)-5-(3-hydroxy-3-methylbutyl)-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carbaldehyde

C19H32O2 — CID 11109108

IUPAC(1S,5S,6R,8aS)-5-(3-hydroxy-3-methylbutyl)-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carbaldehyde
SMILESC[C@@H]1CC[C@H]2C(=CCC[C@]2(C)C=O)[C@@]1(C)CCC(C)(C)O
InChIInChI=1S/C19H32O2/c1-14-8-9-15-16(7-6-10-18(15,4)13-20)19(14,5)12-11-17(2,3)21/h7,13-15,21H,6,8-12H2,1-5H3/t14-,15+,18-,19+/m1/s1
InChIKeyRKAMLXUZFKCTKP-OHQAAIJDSA-N
MW292.46 g/mol
LogP4.52
Rot. Bonds4

About (1S,5S,6R,8aS)-5-(3-hydroxy-3-methylbutyl)-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carbaldehyde

(1S,5S,6R,8aS)-5-(3-hydroxy-3-methylbutyl)-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carbaldehyde (PubChem CID 11109108) has the molecular formula C19H32O2 and a molecular weight of 292.46 g/mol. Its IUPAC name is (1S,5S,6R,8aS)-5-(3-hydroxy-3-methylbutyl)-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carbaldehyde.

Molecular Properties

Compound Name(1S,5S,6R,8aS)-5-(3-hydroxy-3-methylbutyl)-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carbaldehyde
PubChem CID11109108
Molecular FormulaC19H32O2
Molecular Weight292.46 g/mol
Exact Mass292.24
IUPAC Name(1S,5S,6R,8aS)-5-(3-hydroxy-3-methylbutyl)-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carbaldehyde
SMILESC[C@@H]1CC[C@H]2C(=CCC[C@]2(C)C=O)[C@@]1(C)CCC(C)(C)O
InChIInChI=1S/C19H32O2/c1-14-8-9-15-16(7-6-10-18(15,4)13-20)19(14,5)12-11-17(2,3)21/h7,13-15,21H,6,8-12H2,1-5H3/t14-,15+,18-,19+/m1/s1
InChIKeyRKAMLXUZFKCTKP-OHQAAIJDSA-N
XLogP4.52
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.46
LogP ≤ 54.52
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'}

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Related Compounds

(1R,4aR,8R,8aS,10aS)-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthrene-1,8-dicarbaldehyde
CID 89249816
(E)-5-[(1S,2R,4aS,5S)-5-(hydroxymethyl)-1,2,5-trimethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]-3-methylpent-2-en-1-ol
CID 101224042
2-[2-[(1S,2R,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]ethyl]-2-methyl-1,3-dioxolane
CID 11587586
methyl 5-(5-formyloxy-3-methylpent-3-enyl)-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate
CID 162918800
(1R,4aR,8R,8aS,10aS)-8-ethenyl-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthrene-1-carbaldehyde
CID 58330134
methyl (1S,5S,6R,8aR)-5-[2-[(2S,3S)-3-(hydroxymethyl)-2-methyloxiran-2-yl]ethyl]-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylate
CID 163042968
1,5,6-trimethyl-5-[3-methyl-5-(3-phenylprop-2-enoyloxy)pent-3-enyl]-2,3,6,7,8,8a-hexahydronaphthalene-1-carboxylic acid
CID 162884184
2,3-dihydroxypropyl 5-[(1S,2S,4aR)-1,2,5,5-tetramethyl-2,3,4,4a,6,7-hexahydronaphthalen-1-yl]-3-methylpentanoate
CID 10738577
(1R,4aR,8S)-8-iodo-1,4a,8-trimethyl-3,4,6,7,8a,9,10,10a-octahydro-2H-phenanthrene-1-carbaldehyde
CID 87087239
cis-(1S,2R)-2-(2-hydroxypropan-2-yl)-1-methylcyclobutane-1-carbaldehyde
CID 15119245
(3S)-5-[(1R,6R)-1,6-dimethyl-2-(4-methylpent-3-enyl)cyclohex-2-en-1-yl]-3-methylpent-1-en-3-ol
CID 162955836
1,2-dimethyl-3,4,4a,5,6,7-hexahydro-2H-naphthalene-1-carbaldehyde
CID 141341095

Frequently Asked Questions

What is the IUPAC name of (1S,5S,6R,8aS)-5-(3-hydroxy-3-methylbutyl)-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carbaldehyde?
The IUPAC name of (1S,5S,6R,8aS)-5-(3-hydroxy-3-methylbutyl)-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carbaldehyde (CID 11109108) is (1S,5S,6R,8aS)-5-(3-hydroxy-3-methylbutyl)-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carbaldehyde.
What is the SMILES notation for (1S,5S,6R,8aS)-5-(3-hydroxy-3-methylbutyl)-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carbaldehyde?
The canonical SMILES for (1S,5S,6R,8aS)-5-(3-hydroxy-3-methylbutyl)-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carbaldehyde is C[C@@H]1CC[C@H]2C(=CCC[C@]2(C)C=O)[C@@]1(C)CCC(C)(C)O.
What is the InChIKey of (1S,5S,6R,8aS)-5-(3-hydroxy-3-methylbutyl)-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carbaldehyde?
The InChIKey is RKAMLXUZFKCTKP-OHQAAIJDSA-N. The full InChI is InChI=1S/C19H32O2/c1-14-8-9-15-16(7-6-10-18(15,4)13-20)19(14,5)12-11-17(2,3)21/h7,13-15,21H,6,8-12H2,1-5H3/t14-,15+,18-,19+/m1/s1.
What are the key properties of (1S,5S,6R,8aS)-5-(3-hydroxy-3-methylbutyl)-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carbaldehyde?
(1S,5S,6R,8aS)-5-(3-hydroxy-3-methylbutyl)-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carbaldehyde has a molecular weight of 292.46 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,6R,8aS)-5-(3-hydroxy-3-methylbutyl)-1,5,6-trimethyl-2,3,6,7,8,8a-hexahydronaphthalene-1-carbaldehyde is sourced from PubChem (CID 11109108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).