(1S,7S,9S)-12-hydroxy-5,5-dimethyl-10-oxo-11-oxatetracyclo[7.3.1.01,9.03,7]tridec-2-ene-2-carbaldehyde

C15H18O4 — CID 57370266

IUPAC(1S,7S,9S)-12-hydroxy-5,5-dimethyl-10-oxo-11-oxatetracyclo[7.3.1.01,9.03,7]tridec-2-ene-2-carbaldehyde
SMILESCC1(C)CC2=C(C=O)[C@@]34C[C@]3(C[C@@H]2C1)C(=O)OC4O
InChIInChI=1S/C15H18O4/c1-13(2)3-8-4-14-7-15(14,12(18)19-11(14)17)10(6-16)9(8)5-13/h6,8,12,18H,3-5,7H2,1-2H3/t8-,12?,14+,15+/m0/s1
InChIKeyALQBGFIXBVZYPH-XOWWDDHKSA-N
MW262.31 g/mol
LogP1.57
Rot. Bonds1

About (1S,7S,9S)-12-hydroxy-5,5-dimethyl-10-oxo-11-oxatetracyclo[7.3.1.01,9.03,7]tridec-2-ene-2-carbaldehyde

(1S,7S,9S)-12-hydroxy-5,5-dimethyl-10-oxo-11-oxatetracyclo[7.3.1.01,9.03,7]tridec-2-ene-2-carbaldehyde (PubChem CID 57370266) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is (1S,7S,9S)-12-hydroxy-5,5-dimethyl-10-oxo-11-oxatetracyclo[7.3.1.01,9.03,7]tridec-2-ene-2-carbaldehyde.

Molecular Properties

Compound Name(1S,7S,9S)-12-hydroxy-5,5-dimethyl-10-oxo-11-oxatetracyclo[7.3.1.01,9.03,7]tridec-2-ene-2-carbaldehyde
PubChem CID57370266
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Name(1S,7S,9S)-12-hydroxy-5,5-dimethyl-10-oxo-11-oxatetracyclo[7.3.1.01,9.03,7]tridec-2-ene-2-carbaldehyde
SMILESCC1(C)CC2=C(C=O)[C@@]34C[C@]3(C[C@@H]2C1)C(=O)OC4O
InChIInChI=1S/C15H18O4/c1-13(2)3-8-4-14-7-15(14,12(18)19-11(14)17)10(6-16)9(8)5-13/h6,8,12,18H,3-5,7H2,1-2H3/t8-,12?,14+,15+/m0/s1
InChIKeyALQBGFIXBVZYPH-XOWWDDHKSA-N
XLogP1.57
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,7S,9S)-12-hydroxy-5,5-dimethyl-10-oxo-11-oxatetracyclo[7.3.1.01,9.03,7]tridec-2-ene-2-carbaldehyde?
The IUPAC name of (1S,7S,9S)-12-hydroxy-5,5-dimethyl-10-oxo-11-oxatetracyclo[7.3.1.01,9.03,7]tridec-2-ene-2-carbaldehyde (CID 57370266) is (1S,7S,9S)-12-hydroxy-5,5-dimethyl-10-oxo-11-oxatetracyclo[7.3.1.01,9.03,7]tridec-2-ene-2-carbaldehyde.
What is the SMILES notation for (1S,7S,9S)-12-hydroxy-5,5-dimethyl-10-oxo-11-oxatetracyclo[7.3.1.01,9.03,7]tridec-2-ene-2-carbaldehyde?
The canonical SMILES for (1S,7S,9S)-12-hydroxy-5,5-dimethyl-10-oxo-11-oxatetracyclo[7.3.1.01,9.03,7]tridec-2-ene-2-carbaldehyde is CC1(C)CC2=C(C=O)[C@@]34C[C@]3(C[C@@H]2C1)C(=O)OC4O.
What is the InChIKey of (1S,7S,9S)-12-hydroxy-5,5-dimethyl-10-oxo-11-oxatetracyclo[7.3.1.01,9.03,7]tridec-2-ene-2-carbaldehyde?
The InChIKey is ALQBGFIXBVZYPH-XOWWDDHKSA-N. The full InChI is InChI=1S/C15H18O4/c1-13(2)3-8-4-14-7-15(14,12(18)19-11(14)17)10(6-16)9(8)5-13/h6,8,12,18H,3-5,7H2,1-2H3/t8-,12?,14+,15+/m0/s1.
What are the key properties of (1S,7S,9S)-12-hydroxy-5,5-dimethyl-10-oxo-11-oxatetracyclo[7.3.1.01,9.03,7]tridec-2-ene-2-carbaldehyde?
(1S,7S,9S)-12-hydroxy-5,5-dimethyl-10-oxo-11-oxatetracyclo[7.3.1.01,9.03,7]tridec-2-ene-2-carbaldehyde has a molecular weight of 262.31 g/mol, XLogP of 1.57, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7S,9S)-12-hydroxy-5,5-dimethyl-10-oxo-11-oxatetracyclo[7.3.1.01,9.03,7]tridec-2-ene-2-carbaldehyde is sourced from PubChem (CID 57370266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).