(3S)-5-[(1S,2S,4aS,5S,8aR)-2-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanal

C20H36O3 — CID 163097188

IUPAC(3S)-5-[(1S,2S,4aS,5S,8aR)-2-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanal
SMILESC[C@H](CC=O)CC[C@H]1[C@]2(C)CCC[C@](C)(CO)[C@H]2CC[C@]1(C)O
InChIInChI=1S/C20H36O3/c1-15(9-13-21)6-7-17-19(3)11-5-10-18(2,14-22)16(19)8-12-20(17,4)23/h13,15-17,22-23H,5-12,14H2,1-4H3/t15-,16+,17-,18+,19+,20-/m0/s1
InChIKeyXFGQREMQPQCHQL-HUTLCRKWSA-N
MW324.50 g/mol
LogP3.96
Rot. Bonds6

About (3S)-5-[(1S,2S,4aS,5S,8aR)-2-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanal

(3S)-5-[(1S,2S,4aS,5S,8aR)-2-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanal (PubChem CID 163097188) has the molecular formula C20H36O3 and a molecular weight of 324.50 g/mol. Its IUPAC name is (3S)-5-[(1S,2S,4aS,5S,8aR)-2-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanal.

Molecular Properties

Compound Name(3S)-5-[(1S,2S,4aS,5S,8aR)-2-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanal
PubChem CID163097188
Molecular FormulaC20H36O3
Molecular Weight324.50 g/mol
Exact Mass324.27
IUPAC Name(3S)-5-[(1S,2S,4aS,5S,8aR)-2-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanal
SMILESC[C@H](CC=O)CC[C@H]1[C@]2(C)CCC[C@](C)(CO)[C@H]2CC[C@]1(C)O
InChIInChI=1S/C20H36O3/c1-15(9-13-21)6-7-17-19(3)11-5-10-18(2,14-22)16(19)8-12-20(17,4)23/h13,15-17,22-23H,5-12,14H2,1-4H3/t15-,16+,17-,18+,19+,20-/m0/s1
InChIKeyXFGQREMQPQCHQL-HUTLCRKWSA-N
XLogP3.96
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.50
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-5-[(1S,2S,4aS,5S,8aR)-2-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanal?
The IUPAC name of (3S)-5-[(1S,2S,4aS,5S,8aR)-2-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanal (CID 163097188) is (3S)-5-[(1S,2S,4aS,5S,8aR)-2-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanal.
What is the SMILES notation for (3S)-5-[(1S,2S,4aS,5S,8aR)-2-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanal?
The canonical SMILES for (3S)-5-[(1S,2S,4aS,5S,8aR)-2-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanal is C[C@H](CC=O)CC[C@H]1[C@]2(C)CCC[C@](C)(CO)[C@H]2CC[C@]1(C)O.
What is the InChIKey of (3S)-5-[(1S,2S,4aS,5S,8aR)-2-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanal?
The InChIKey is XFGQREMQPQCHQL-HUTLCRKWSA-N. The full InChI is InChI=1S/C20H36O3/c1-15(9-13-21)6-7-17-19(3)11-5-10-18(2,14-22)16(19)8-12-20(17,4)23/h13,15-17,22-23H,5-12,14H2,1-4H3/t15-,16+,17-,18+,19+,20-/m0/s1.
What are the key properties of (3S)-5-[(1S,2S,4aS,5S,8aR)-2-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanal?
(3S)-5-[(1S,2S,4aS,5S,8aR)-2-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanal has a molecular weight of 324.50 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-[(1S,2S,4aS,5S,8aR)-2-hydroxy-5-(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanal is sourced from PubChem (CID 163097188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).