(1S,4aR,8aS)-5-[(3S)-3-hydroxy-3-methylpent-4-enyl]-1,4a,6-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-1-carbaldehyde

C20H32O2 — CID 162880196

IUPAC(1S,4aR,8aS)-5-[(3S)-3-hydroxy-3-methylpent-4-enyl]-1,4a,6-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-1-carbaldehyde
SMILESC=C[C@@](C)(O)CCC1=C(C)CC[C@@H]2[C@@](C)(C=O)CCC[C@@]12C
InChIInChI=1S/C20H32O2/c1-6-19(4,22)13-10-16-15(2)8-9-17-18(3,14-21)11-7-12-20(16,17)5/h6,14,17,22H,1,7-13H2,2-5H3/t17-,18-,19-,20+/m1/s1
InChIKeyQXSIOZLWDLOGDE-WTGUMLROSA-N
MW304.47 g/mol
LogP4.83
Rot. Bonds5

About (1S,4aR,8aS)-5-[(3S)-3-hydroxy-3-methylpent-4-enyl]-1,4a,6-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-1-carbaldehyde

(1S,4aR,8aS)-5-[(3S)-3-hydroxy-3-methylpent-4-enyl]-1,4a,6-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-1-carbaldehyde (PubChem CID 162880196) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (1S,4aR,8aS)-5-[(3S)-3-hydroxy-3-methylpent-4-enyl]-1,4a,6-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-1-carbaldehyde.

Molecular Properties

Compound Name(1S,4aR,8aS)-5-[(3S)-3-hydroxy-3-methylpent-4-enyl]-1,4a,6-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-1-carbaldehyde
PubChem CID162880196
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(1S,4aR,8aS)-5-[(3S)-3-hydroxy-3-methylpent-4-enyl]-1,4a,6-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-1-carbaldehyde
SMILESC=C[C@@](C)(O)CCC1=C(C)CC[C@@H]2[C@@](C)(C=O)CCC[C@@]12C
InChIInChI=1S/C20H32O2/c1-6-19(4,22)13-10-16-15(2)8-9-17-18(3,14-21)11-7-12-20(16,17)5/h6,14,17,22H,1,7-13H2,2-5H3/t17-,18-,19-,20+/m1/s1
InChIKeyQXSIOZLWDLOGDE-WTGUMLROSA-N
XLogP4.83
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.47
LogP ≤ 54.83
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,4aR,8aS)-5-[(3S)-3-hydroxy-3-methylpent-4-enyl]-1,4a,6-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-1-carbaldehyde with MolForge

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Related Compounds

13-Hydroxy-7,14-labdadien-6-one
CID 23757252
4-[(1S,2R,4aR,8aR)-5-(hydroxymethyl)-1,2,4a-trimethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]butan-2-one
CID 132519888
Nardosinanol C
CID 44448174
(13R)-13-Hydroxy-1(10),14-Ent-Halimadien-18-Oic Acid
CID 637420
(4aR,7R,8S,8aR)-8-(3-hydroxy-3-methylpent-4-enyl)-4,4a,7,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
CID 10542571
2-Oxokolavelool
CID 5317100
(4aR,7R,8R)-8-(3-hydroxy-3-methylpent-4-enyl)-4,4a,7,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
CID 73357084
(1S,4aR,5S,8aR)-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a,6-trimethyl-2,3,4,5,8,8a-hexahydronaphthalene-1-carboxylic acid
CID 162666274
Eutyscoparin D
CID 164614410
Eutyscoparin C
CID 164628195
6-hydroxy-8-(3-hydroxy-3-methylpent-4-enyl)-4,4a,7,8-tetramethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
CID 3815687
(1S,4aS,5R,6R,8aR)-6-hydroxy-1,4a,6-trimethyl-5-[(2Z)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carbaldehyde
CID 101412319

Frequently Asked Questions

What is the IUPAC name of (1S,4aR,8aS)-5-[(3S)-3-hydroxy-3-methylpent-4-enyl]-1,4a,6-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-1-carbaldehyde?
The IUPAC name of (1S,4aR,8aS)-5-[(3S)-3-hydroxy-3-methylpent-4-enyl]-1,4a,6-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-1-carbaldehyde (CID 162880196) is (1S,4aR,8aS)-5-[(3S)-3-hydroxy-3-methylpent-4-enyl]-1,4a,6-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-1-carbaldehyde.
What is the SMILES notation for (1S,4aR,8aS)-5-[(3S)-3-hydroxy-3-methylpent-4-enyl]-1,4a,6-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-1-carbaldehyde?
The canonical SMILES for (1S,4aR,8aS)-5-[(3S)-3-hydroxy-3-methylpent-4-enyl]-1,4a,6-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-1-carbaldehyde is C=C[C@@](C)(O)CCC1=C(C)CC[C@@H]2[C@@](C)(C=O)CCC[C@@]12C.
What is the InChIKey of (1S,4aR,8aS)-5-[(3S)-3-hydroxy-3-methylpent-4-enyl]-1,4a,6-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-1-carbaldehyde?
The InChIKey is QXSIOZLWDLOGDE-WTGUMLROSA-N. The full InChI is InChI=1S/C20H32O2/c1-6-19(4,22)13-10-16-15(2)8-9-17-18(3,14-21)11-7-12-20(16,17)5/h6,14,17,22H,1,7-13H2,2-5H3/t17-,18-,19-,20+/m1/s1.
What are the key properties of (1S,4aR,8aS)-5-[(3S)-3-hydroxy-3-methylpent-4-enyl]-1,4a,6-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-1-carbaldehyde?
(1S,4aR,8aS)-5-[(3S)-3-hydroxy-3-methylpent-4-enyl]-1,4a,6-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-1-carbaldehyde has a molecular weight of 304.47 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aR,8aS)-5-[(3S)-3-hydroxy-3-methylpent-4-enyl]-1,4a,6-trimethyl-2,3,4,7,8,8a-hexahydronaphthalene-1-carbaldehyde is sourced from PubChem (CID 162880196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).