(5R,6S)-5-hydroxy-1,1,5-trimethyl-4-oxospiro[5.5]undec-9-ene-9-carbaldehyde

C15H22O3 — CID 139590760

IUPAC(5R,6S)-5-hydroxy-1,1,5-trimethyl-4-oxospiro[5.5]undec-9-ene-9-carbaldehyde
SMILESCC1(C)CCC(=O)[C@](C)(O)[C@@]12CC=C(C=O)CC2
InChIInChI=1S/C15H22O3/c1-13(2)7-6-12(17)14(3,18)15(13)8-4-11(10-16)5-9-15/h4,10,18H,5-9H2,1-3H3/t14-,15+/m0/s1
InChIKeyBYNRBVNOJKSHKI-LSDHHAIUSA-N
MW250.34 g/mol
LogP2.42
Rot. Bonds1

About (5R,6S)-5-hydroxy-1,1,5-trimethyl-4-oxospiro[5.5]undec-9-ene-9-carbaldehyde

(5R,6S)-5-hydroxy-1,1,5-trimethyl-4-oxospiro[5.5]undec-9-ene-9-carbaldehyde (PubChem CID 139590760) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (5R,6S)-5-hydroxy-1,1,5-trimethyl-4-oxospiro[5.5]undec-9-ene-9-carbaldehyde.

Molecular Properties

Compound Name(5R,6S)-5-hydroxy-1,1,5-trimethyl-4-oxospiro[5.5]undec-9-ene-9-carbaldehyde
PubChem CID139590760
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(5R,6S)-5-hydroxy-1,1,5-trimethyl-4-oxospiro[5.5]undec-9-ene-9-carbaldehyde
SMILESCC1(C)CCC(=O)[C@](C)(O)[C@@]12CC=C(C=O)CC2
InChIInChI=1S/C15H22O3/c1-13(2)7-6-12(17)14(3,18)15(13)8-4-11(10-16)5-9-15/h4,10,18H,5-9H2,1-3H3/t14-,15+/m0/s1
InChIKeyBYNRBVNOJKSHKI-LSDHHAIUSA-N
XLogP2.42
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.42
H-Bond Donors ≤ 51
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 (5R,6S)-5-hydroxy-1,1,5-trimethyl-4-oxospiro[5.5]undec-9-ene-9-carbaldehyde?
The IUPAC name of (5R,6S)-5-hydroxy-1,1,5-trimethyl-4-oxospiro[5.5]undec-9-ene-9-carbaldehyde (CID 139590760) is (5R,6S)-5-hydroxy-1,1,5-trimethyl-4-oxospiro[5.5]undec-9-ene-9-carbaldehyde.
What is the SMILES notation for (5R,6S)-5-hydroxy-1,1,5-trimethyl-4-oxospiro[5.5]undec-9-ene-9-carbaldehyde?
The canonical SMILES for (5R,6S)-5-hydroxy-1,1,5-trimethyl-4-oxospiro[5.5]undec-9-ene-9-carbaldehyde is CC1(C)CCC(=O)[C@](C)(O)[C@@]12CC=C(C=O)CC2.
What is the InChIKey of (5R,6S)-5-hydroxy-1,1,5-trimethyl-4-oxospiro[5.5]undec-9-ene-9-carbaldehyde?
The InChIKey is BYNRBVNOJKSHKI-LSDHHAIUSA-N. The full InChI is InChI=1S/C15H22O3/c1-13(2)7-6-12(17)14(3,18)15(13)8-4-11(10-16)5-9-15/h4,10,18H,5-9H2,1-3H3/t14-,15+/m0/s1.
What are the key properties of (5R,6S)-5-hydroxy-1,1,5-trimethyl-4-oxospiro[5.5]undec-9-ene-9-carbaldehyde?
(5R,6S)-5-hydroxy-1,1,5-trimethyl-4-oxospiro[5.5]undec-9-ene-9-carbaldehyde has a molecular weight of 250.34 g/mol, XLogP of 2.42, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-5-hydroxy-1,1,5-trimethyl-4-oxospiro[5.5]undec-9-ene-9-carbaldehyde is sourced from PubChem (CID 139590760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).