(1S,4Z,8E,10E,14S)-8-[(2R)-1,2-dihydroxypropan-2-yl]-1,11-dimethyl-15-oxabicyclo[12.1.0]pentadeca-4,8,10-triene-5-carbaldehyde

C20H30O4 — CID 10991256

IUPAC(1S,4Z,8E,10E,14S)-8-[(2R)-1,2-dihydroxypropan-2-yl]-1,11-dimethyl-15-oxabicyclo[12.1.0]pentadeca-4,8,10-triene-5-carbaldehyde
SMILESC/C1=C\C=C(\[C@@](C)(O)CO)CC/C(C=O)=C/CC[C@]2(C)O[C@H]2CC1
InChIInChI=1S/C20H30O4/c1-15-6-9-17(19(2,23)14-22)10-8-16(13-21)5-4-12-20(3)18(24-20)11-7-15/h5-6,9,13,18,22-23H,4,7-8,10-12,14H2,1-3H3/b15-6+,16-5-,17-9+/t18-,19-,20-/m0/s1
InChIKeyQFVXFKRYGGAMLR-WXQHDCPPSA-N
MW334.46 g/mol
LogP3.24
Rot. Bonds3

About (1S,4Z,8E,10E,14S)-8-[(2R)-1,2-dihydroxypropan-2-yl]-1,11-dimethyl-15-oxabicyclo[12.1.0]pentadeca-4,8,10-triene-5-carbaldehyde

(1S,4Z,8E,10E,14S)-8-[(2R)-1,2-dihydroxypropan-2-yl]-1,11-dimethyl-15-oxabicyclo[12.1.0]pentadeca-4,8,10-triene-5-carbaldehyde (PubChem CID 10991256) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (1S,4Z,8E,10E,14S)-8-[(2R)-1,2-dihydroxypropan-2-yl]-1,11-dimethyl-15-oxabicyclo[12.1.0]pentadeca-4,8,10-triene-5-carbaldehyde.

Molecular Properties

Compound Name(1S,4Z,8E,10E,14S)-8-[(2R)-1,2-dihydroxypropan-2-yl]-1,11-dimethyl-15-oxabicyclo[12.1.0]pentadeca-4,8,10-triene-5-carbaldehyde
PubChem CID10991256
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(1S,4Z,8E,10E,14S)-8-[(2R)-1,2-dihydroxypropan-2-yl]-1,11-dimethyl-15-oxabicyclo[12.1.0]pentadeca-4,8,10-triene-5-carbaldehyde
SMILESC/C1=C\C=C(\[C@@](C)(O)CO)CC/C(C=O)=C/CC[C@]2(C)O[C@H]2CC1
InChIInChI=1S/C20H30O4/c1-15-6-9-17(19(2,23)14-22)10-8-16(13-21)5-4-12-20(3)18(24-20)11-7-15/h5-6,9,13,18,22-23H,4,7-8,10-12,14H2,1-3H3/b15-6+,16-5-,17-9+/t18-,19-,20-/m0/s1
InChIKeyQFVXFKRYGGAMLR-WXQHDCPPSA-N
XLogP3.24
TPSA70.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,4Z,8E,10E,14S)-8-[(2R)-1,2-dihydroxypropan-2-yl]-1,11-dimethyl-15-oxabicyclo[12.1.0]pentadeca-4,8,10-triene-5-carbaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4Z,8E,10E,14S)-8-[(2R)-1,2-dihydroxypropan-2-yl]-1,11-dimethyl-15-oxabicyclo[12.1.0]pentadeca-4,8,10-triene-5-carbaldehyde?
The IUPAC name of (1S,4Z,8E,10E,14S)-8-[(2R)-1,2-dihydroxypropan-2-yl]-1,11-dimethyl-15-oxabicyclo[12.1.0]pentadeca-4,8,10-triene-5-carbaldehyde (CID 10991256) is (1S,4Z,8E,10E,14S)-8-[(2R)-1,2-dihydroxypropan-2-yl]-1,11-dimethyl-15-oxabicyclo[12.1.0]pentadeca-4,8,10-triene-5-carbaldehyde.
What is the SMILES notation for (1S,4Z,8E,10E,14S)-8-[(2R)-1,2-dihydroxypropan-2-yl]-1,11-dimethyl-15-oxabicyclo[12.1.0]pentadeca-4,8,10-triene-5-carbaldehyde?
The canonical SMILES for (1S,4Z,8E,10E,14S)-8-[(2R)-1,2-dihydroxypropan-2-yl]-1,11-dimethyl-15-oxabicyclo[12.1.0]pentadeca-4,8,10-triene-5-carbaldehyde is C/C1=C\C=C(\[C@@](C)(O)CO)CC/C(C=O)=C/CC[C@]2(C)O[C@H]2CC1.
What is the InChIKey of (1S,4Z,8E,10E,14S)-8-[(2R)-1,2-dihydroxypropan-2-yl]-1,11-dimethyl-15-oxabicyclo[12.1.0]pentadeca-4,8,10-triene-5-carbaldehyde?
The InChIKey is QFVXFKRYGGAMLR-WXQHDCPPSA-N. The full InChI is InChI=1S/C20H30O4/c1-15-6-9-17(19(2,23)14-22)10-8-16(13-21)5-4-12-20(3)18(24-20)11-7-15/h5-6,9,13,18,22-23H,4,7-8,10-12,14H2,1-3H3/b15-6+,16-5-,17-9+/t18-,19-,20-/m0/s1.
What are the key properties of (1S,4Z,8E,10E,14S)-8-[(2R)-1,2-dihydroxypropan-2-yl]-1,11-dimethyl-15-oxabicyclo[12.1.0]pentadeca-4,8,10-triene-5-carbaldehyde?
(1S,4Z,8E,10E,14S)-8-[(2R)-1,2-dihydroxypropan-2-yl]-1,11-dimethyl-15-oxabicyclo[12.1.0]pentadeca-4,8,10-triene-5-carbaldehyde has a molecular weight of 334.46 g/mol, XLogP of 3.24, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4Z,8E,10E,14S)-8-[(2R)-1,2-dihydroxypropan-2-yl]-1,11-dimethyl-15-oxabicyclo[12.1.0]pentadeca-4,8,10-triene-5-carbaldehyde is sourced from PubChem (CID 10991256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).