2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetaldehyde

C16H26O3 — CID 162671026

IUPAC2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetaldehyde
SMILESC=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1CC=O
InChIInChI=1S/C16H26O3/c1-11-4-5-13-15(2,12(11)7-9-17)8-6-14(19)16(13,3)10-18/h9,12-14,18-19H,1,4-8,10H2,2-3H3/t12-,13+,14-,15+,16+/m1/s1
InChIKeyCQLNYCKAUVPUTQ-LEOABGAYSA-N
MW266.38 g/mol
LogP2.32
Rot. Bonds3

About 2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetaldehyde

2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetaldehyde (PubChem CID 162671026) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is 2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetaldehyde
PubChem CID162671026
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Name2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetaldehyde
SMILESC=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1CC=O
InChIInChI=1S/C16H26O3/c1-11-4-5-13-15(2,12(11)7-9-17)8-6-14(19)16(13,3)10-18/h9,12-14,18-19H,1,4-8,10H2,2-3H3/t12-,13+,14-,15+,16+/m1/s1
InChIKeyCQLNYCKAUVPUTQ-LEOABGAYSA-N
XLogP2.32
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetaldehyde with MolForge

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Related Compounds

Oleanoaldehyde
CID 14423521
Oleanolic aldehyde
CID 10321055
Lubimin
CID 442383
(2R,5S,6R,8S,10R)-8-Hydroxy-10-methyl-2-(1-methylethenyl)spiro(4.5)decane-6-carboxaldehyde
CID 21594965
10-Hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carbaldehyde
CID 14423516
8-Hydroxy-6-methyl-3-prop-1-en-2-ylspiro[4.5]decane-10-carbaldehyde
CID 3504626
(1R,4aR,6S,8aS)-1-[2-[(1R,4R)-4-[(2R,5R)-5,6-dimethylheptan-2-yl]-1-methyl-2-oxocyclopentyl]ethyl]-6-hydroxy-8a-methyl-5-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one
CID 168281428
Ilicic Aldehyde
CID 46227015
Lonchophylloid B
CID 643002
Sandaracopimaradienolal
CID 53493721
(1S,4aR,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(3S)-3-methyl-5-oxopentyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
CID 14830084
Lansiolic acid
CID 70697930

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetaldehyde?
The IUPAC name of 2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetaldehyde (CID 162671026) is 2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetaldehyde.
What is the SMILES notation for 2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetaldehyde?
The canonical SMILES for 2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetaldehyde is C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1CC=O.
What is the InChIKey of 2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetaldehyde?
The InChIKey is CQLNYCKAUVPUTQ-LEOABGAYSA-N. The full InChI is InChI=1S/C16H26O3/c1-11-4-5-13-15(2,12(11)7-9-17)8-6-14(19)16(13,3)10-18/h9,12-14,18-19H,1,4-8,10H2,2-3H3/t12-,13+,14-,15+,16+/m1/s1.
What are the key properties of 2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetaldehyde?
2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetaldehyde has a molecular weight of 266.38 g/mol, XLogP of 2.32, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]acetaldehyde is sourced from PubChem (CID 162671026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).