(1S,2S,6S,9R,10S)-10-hydroxy-4,4-dimethyl-12-oxo-11-oxatetracyclo[7.3.1.01,9.02,6]tridec-7-ene-8-carbaldehyde

C15H18O4 — CID 24839986

IUPAC(1S,2S,6S,9R,10S)-10-hydroxy-4,4-dimethyl-12-oxo-11-oxatetracyclo[7.3.1.01,9.02,6]tridec-7-ene-8-carbaldehyde
SMILESCC1(C)C[C@H]2C=C(C=O)[C@]34C[C@]3(C(=O)O[C@@H]4O)[C@H]2C1
InChIInChI=1S/C15H18O4/c1-13(2)4-8-3-9(6-16)14-7-15(14,10(8)5-13)12(18)19-11(14)17/h3,6,8,10-11,17H,4-5,7H2,1-2H3/t8-,10+,11+,14+,15-/m1/s1
InChIKeyBIUVCPLWWOLECJ-WMABBAGQSA-N
MW262.30 g/mol
LogP1.43
Rot. Bonds1

About (1S,2S,6S,9R,10S)-10-hydroxy-4,4-dimethyl-12-oxo-11-oxatetracyclo[7.3.1.01,9.02,6]tridec-7-ene-8-carbaldehyde

(1S,2S,6S,9R,10S)-10-hydroxy-4,4-dimethyl-12-oxo-11-oxatetracyclo[7.3.1.01,9.02,6]tridec-7-ene-8-carbaldehyde (PubChem CID 24839986) has the molecular formula C15H18O4 and a molecular weight of 262.30 g/mol. Its IUPAC name is (1S,2S,6S,9R,10S)-10-hydroxy-4,4-dimethyl-12-oxo-11-oxatetracyclo[7.3.1.01,9.02,6]tridec-7-ene-8-carbaldehyde.

Molecular Properties

Compound Name(1S,2S,6S,9R,10S)-10-hydroxy-4,4-dimethyl-12-oxo-11-oxatetracyclo[7.3.1.01,9.02,6]tridec-7-ene-8-carbaldehyde
PubChem CID24839986
Molecular FormulaC15H18O4
Molecular Weight262.30 g/mol
Exact Mass262.12
IUPAC Name(1S,2S,6S,9R,10S)-10-hydroxy-4,4-dimethyl-12-oxo-11-oxatetracyclo[7.3.1.01,9.02,6]tridec-7-ene-8-carbaldehyde
SMILESCC1(C)C[C@H]2C=C(C=O)[C@]34C[C@]3(C(=O)O[C@@H]4O)[C@H]2C1
InChIInChI=1S/C15H18O4/c1-13(2)4-8-3-9(6-16)14-7-15(14,10(8)5-13)12(18)19-11(14)17/h3,6,8,10-11,17H,4-5,7H2,1-2H3/t8-,10+,11+,14+,15-/m1/s1
InChIKeyBIUVCPLWWOLECJ-WMABBAGQSA-N
XLogP1.43
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2S,6S,9R,10S)-10-hydroxy-4,4-dimethyl-12-oxo-11-oxatetracyclo[7.3.1.01,9.02,6]tridec-7-ene-8-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S,9R,10S)-10-hydroxy-4,4-dimethyl-12-oxo-11-oxatetracyclo[7.3.1.01,9.02,6]tridec-7-ene-8-carbaldehyde?
The IUPAC name of (1S,2S,6S,9R,10S)-10-hydroxy-4,4-dimethyl-12-oxo-11-oxatetracyclo[7.3.1.01,9.02,6]tridec-7-ene-8-carbaldehyde (CID 24839986) is (1S,2S,6S,9R,10S)-10-hydroxy-4,4-dimethyl-12-oxo-11-oxatetracyclo[7.3.1.01,9.02,6]tridec-7-ene-8-carbaldehyde.
What is the SMILES notation for (1S,2S,6S,9R,10S)-10-hydroxy-4,4-dimethyl-12-oxo-11-oxatetracyclo[7.3.1.01,9.02,6]tridec-7-ene-8-carbaldehyde?
The canonical SMILES for (1S,2S,6S,9R,10S)-10-hydroxy-4,4-dimethyl-12-oxo-11-oxatetracyclo[7.3.1.01,9.02,6]tridec-7-ene-8-carbaldehyde is CC1(C)C[C@H]2C=C(C=O)[C@]34C[C@]3(C(=O)O[C@@H]4O)[C@H]2C1.
What is the InChIKey of (1S,2S,6S,9R,10S)-10-hydroxy-4,4-dimethyl-12-oxo-11-oxatetracyclo[7.3.1.01,9.02,6]tridec-7-ene-8-carbaldehyde?
The InChIKey is BIUVCPLWWOLECJ-WMABBAGQSA-N. The full InChI is InChI=1S/C15H18O4/c1-13(2)4-8-3-9(6-16)14-7-15(14,10(8)5-13)12(18)19-11(14)17/h3,6,8,10-11,17H,4-5,7H2,1-2H3/t8-,10+,11+,14+,15-/m1/s1.
What are the key properties of (1S,2S,6S,9R,10S)-10-hydroxy-4,4-dimethyl-12-oxo-11-oxatetracyclo[7.3.1.01,9.02,6]tridec-7-ene-8-carbaldehyde?
(1S,2S,6S,9R,10S)-10-hydroxy-4,4-dimethyl-12-oxo-11-oxatetracyclo[7.3.1.01,9.02,6]tridec-7-ene-8-carbaldehyde has a molecular weight of 262.30 g/mol, XLogP of 1.43, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S,9R,10S)-10-hydroxy-4,4-dimethyl-12-oxo-11-oxatetracyclo[7.3.1.01,9.02,6]tridec-7-ene-8-carbaldehyde is sourced from PubChem (CID 24839986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).