(1R,3S,4R,5R,7S,8E)-5-hydroxy-12-(1-hydroxypropan-2-yl)-1,4-dimethyl-6-oxotricyclo[9.3.0.03,7]tetradeca-8,11-diene-8-carbaldehyde

C20H28O4 — CID 139583870

IUPAC(1R,3S,4R,5R,7S,8E)-5-hydroxy-12-(1-hydroxypropan-2-yl)-1,4-dimethyl-6-oxotricyclo[9.3.0.03,7]tetradeca-8,11-diene-8-carbaldehyde
SMILESCC(CO)C1=C2C/C=C(/C=O)[C@H]3C(=O)[C@H](O)[C@H](C)[C@@H]3C[C@@]2(C)CC1
InChIInChI=1S/C20H28O4/c1-11(9-21)14-6-7-20(3)8-15-12(2)18(23)19(24)17(15)13(10-22)4-5-16(14)20/h4,10-12,15,17-18,21,23H,5-9H2,1-3H3/b13-4-/t11?,12-,15+,17-,18-,20-/m1/s1
InChIKeyNDSSXIGJWWQDCU-XWTNHUPPSA-N
MW332.44 g/mol
LogP2.44
Rot. Bonds3

About (1R,3S,4R,5R,7S,8E)-5-hydroxy-12-(1-hydroxypropan-2-yl)-1,4-dimethyl-6-oxotricyclo[9.3.0.03,7]tetradeca-8,11-diene-8-carbaldehyde

(1R,3S,4R,5R,7S,8E)-5-hydroxy-12-(1-hydroxypropan-2-yl)-1,4-dimethyl-6-oxotricyclo[9.3.0.03,7]tetradeca-8,11-diene-8-carbaldehyde (PubChem CID 139583870) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is (1R,3S,4R,5R,7S,8E)-5-hydroxy-12-(1-hydroxypropan-2-yl)-1,4-dimethyl-6-oxotricyclo[9.3.0.03,7]tetradeca-8,11-diene-8-carbaldehyde.

Molecular Properties

Compound Name(1R,3S,4R,5R,7S,8E)-5-hydroxy-12-(1-hydroxypropan-2-yl)-1,4-dimethyl-6-oxotricyclo[9.3.0.03,7]tetradeca-8,11-diene-8-carbaldehyde
PubChem CID139583870
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name(1R,3S,4R,5R,7S,8E)-5-hydroxy-12-(1-hydroxypropan-2-yl)-1,4-dimethyl-6-oxotricyclo[9.3.0.03,7]tetradeca-8,11-diene-8-carbaldehyde
SMILESCC(CO)C1=C2C/C=C(/C=O)[C@H]3C(=O)[C@H](O)[C@H](C)[C@@H]3C[C@@]2(C)CC1
InChIInChI=1S/C20H28O4/c1-11(9-21)14-6-7-20(3)8-15-12(2)18(23)19(24)17(15)13(10-22)4-5-16(14)20/h4,10-12,15,17-18,21,23H,5-9H2,1-3H3/b13-4-/t11?,12-,15+,17-,18-,20-/m1/s1
InChIKeyNDSSXIGJWWQDCU-XWTNHUPPSA-N
XLogP2.44
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (1R,3S,4R,5R,7S,8E)-5-hydroxy-12-(1-hydroxypropan-2-yl)-1,4-dimethyl-6-oxotricyclo[9.3.0.03,7]tetradeca-8,11-diene-8-carbaldehyde?
The IUPAC name of (1R,3S,4R,5R,7S,8E)-5-hydroxy-12-(1-hydroxypropan-2-yl)-1,4-dimethyl-6-oxotricyclo[9.3.0.03,7]tetradeca-8,11-diene-8-carbaldehyde (CID 139583870) is (1R,3S,4R,5R,7S,8E)-5-hydroxy-12-(1-hydroxypropan-2-yl)-1,4-dimethyl-6-oxotricyclo[9.3.0.03,7]tetradeca-8,11-diene-8-carbaldehyde.
What is the SMILES notation for (1R,3S,4R,5R,7S,8E)-5-hydroxy-12-(1-hydroxypropan-2-yl)-1,4-dimethyl-6-oxotricyclo[9.3.0.03,7]tetradeca-8,11-diene-8-carbaldehyde?
The canonical SMILES for (1R,3S,4R,5R,7S,8E)-5-hydroxy-12-(1-hydroxypropan-2-yl)-1,4-dimethyl-6-oxotricyclo[9.3.0.03,7]tetradeca-8,11-diene-8-carbaldehyde is CC(CO)C1=C2C/C=C(/C=O)[C@H]3C(=O)[C@H](O)[C@H](C)[C@@H]3C[C@@]2(C)CC1.
What is the InChIKey of (1R,3S,4R,5R,7S,8E)-5-hydroxy-12-(1-hydroxypropan-2-yl)-1,4-dimethyl-6-oxotricyclo[9.3.0.03,7]tetradeca-8,11-diene-8-carbaldehyde?
The InChIKey is NDSSXIGJWWQDCU-XWTNHUPPSA-N. The full InChI is InChI=1S/C20H28O4/c1-11(9-21)14-6-7-20(3)8-15-12(2)18(23)19(24)17(15)13(10-22)4-5-16(14)20/h4,10-12,15,17-18,21,23H,5-9H2,1-3H3/b13-4-/t11?,12-,15+,17-,18-,20-/m1/s1.
What are the key properties of (1R,3S,4R,5R,7S,8E)-5-hydroxy-12-(1-hydroxypropan-2-yl)-1,4-dimethyl-6-oxotricyclo[9.3.0.03,7]tetradeca-8,11-diene-8-carbaldehyde?
(1R,3S,4R,5R,7S,8E)-5-hydroxy-12-(1-hydroxypropan-2-yl)-1,4-dimethyl-6-oxotricyclo[9.3.0.03,7]tetradeca-8,11-diene-8-carbaldehyde has a molecular weight of 332.44 g/mol, XLogP of 2.44, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4R,5R,7S,8E)-5-hydroxy-12-(1-hydroxypropan-2-yl)-1,4-dimethyl-6-oxotricyclo[9.3.0.03,7]tetradeca-8,11-diene-8-carbaldehyde is sourced from PubChem (CID 139583870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).