(4S,5S,8S,8aS)-2,2,8-trimethyl-4,5,6,7,8,8a-hexahydro-1H-azulene-4,5-dicarbaldehyde

C15H22O2 — CID 10243134

IUPAC(4S,5S,8S,8aS)-2,2,8-trimethyl-4,5,6,7,8,8a-hexahydro-1H-azulene-4,5-dicarbaldehyde
SMILESC[C@H]1CC[C@H](C=O)[C@H](C=O)C2=CC(C)(C)C[C@H]21
InChIInChI=1S/C15H22O2/c1-10-4-5-11(8-16)14(9-17)13-7-15(2,3)6-12(10)13/h7-12,14H,4-6H2,1-3H3/t10-,11+,12-,14-/m0/s1
InChIKeyPIDWXMMRRLYHKF-OPDFLTKYSA-N
MW234.34 g/mol
LogP3.02
Rot. Bonds2

About (4S,5S,8S,8aS)-2,2,8-trimethyl-4,5,6,7,8,8a-hexahydro-1H-azulene-4,5-dicarbaldehyde

(4S,5S,8S,8aS)-2,2,8-trimethyl-4,5,6,7,8,8a-hexahydro-1H-azulene-4,5-dicarbaldehyde (PubChem CID 10243134) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (4S,5S,8S,8aS)-2,2,8-trimethyl-4,5,6,7,8,8a-hexahydro-1H-azulene-4,5-dicarbaldehyde.

Molecular Properties

Compound Name(4S,5S,8S,8aS)-2,2,8-trimethyl-4,5,6,7,8,8a-hexahydro-1H-azulene-4,5-dicarbaldehyde
PubChem CID10243134
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(4S,5S,8S,8aS)-2,2,8-trimethyl-4,5,6,7,8,8a-hexahydro-1H-azulene-4,5-dicarbaldehyde
SMILESC[C@H]1CC[C@H](C=O)[C@H](C=O)C2=CC(C)(C)C[C@H]21
InChIInChI=1S/C15H22O2/c1-10-4-5-11(8-16)14(9-17)13-7-15(2,3)6-12(10)13/h7-12,14H,4-6H2,1-3H3/t10-,11+,12-,14-/m0/s1
InChIKeyPIDWXMMRRLYHKF-OPDFLTKYSA-N
XLogP3.02
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.02
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of (4S,5S,8S,8aS)-2,2,8-trimethyl-4,5,6,7,8,8a-hexahydro-1H-azulene-4,5-dicarbaldehyde?
The IUPAC name of (4S,5S,8S,8aS)-2,2,8-trimethyl-4,5,6,7,8,8a-hexahydro-1H-azulene-4,5-dicarbaldehyde (CID 10243134) is (4S,5S,8S,8aS)-2,2,8-trimethyl-4,5,6,7,8,8a-hexahydro-1H-azulene-4,5-dicarbaldehyde.
What is the SMILES notation for (4S,5S,8S,8aS)-2,2,8-trimethyl-4,5,6,7,8,8a-hexahydro-1H-azulene-4,5-dicarbaldehyde?
The canonical SMILES for (4S,5S,8S,8aS)-2,2,8-trimethyl-4,5,6,7,8,8a-hexahydro-1H-azulene-4,5-dicarbaldehyde is C[C@H]1CC[C@H](C=O)[C@H](C=O)C2=CC(C)(C)C[C@H]21.
What is the InChIKey of (4S,5S,8S,8aS)-2,2,8-trimethyl-4,5,6,7,8,8a-hexahydro-1H-azulene-4,5-dicarbaldehyde?
The InChIKey is PIDWXMMRRLYHKF-OPDFLTKYSA-N. The full InChI is InChI=1S/C15H22O2/c1-10-4-5-11(8-16)14(9-17)13-7-15(2,3)6-12(10)13/h7-12,14H,4-6H2,1-3H3/t10-,11+,12-,14-/m0/s1.
What are the key properties of (4S,5S,8S,8aS)-2,2,8-trimethyl-4,5,6,7,8,8a-hexahydro-1H-azulene-4,5-dicarbaldehyde?
(4S,5S,8S,8aS)-2,2,8-trimethyl-4,5,6,7,8,8a-hexahydro-1H-azulene-4,5-dicarbaldehyde has a molecular weight of 234.34 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,8S,8aS)-2,2,8-trimethyl-4,5,6,7,8,8a-hexahydro-1H-azulene-4,5-dicarbaldehyde is sourced from PubChem (CID 10243134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).