(1S,2R,3S,7R,8R,11S,12R,14Z,17S)-12-hydroxy-4,8,11,15-tetramethyl-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadeca-4,14-dien-6-one

C20H28O4 — CID 637018

IUPAC(1S,2R,3S,7R,8R,11S,12R,14Z,17S)-12-hydroxy-4,8,11,15-tetramethyl-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadeca-4,14-dien-6-one
SMILESCC1=CC(=O)[C@H]2[C@H]3[C@@H]1[C@@H]1C/C(C)=C\C[C@@H](O)[C@](C)(OC[C@@H]2C)[C@H]3O1
InChIInChI=1S/C20H28O4/c1-10-5-6-15(22)20(4)19-18-16(12(3)9-23-20)13(21)8-11(2)17(18)14(7-10)24-19/h5,8,12,14-19,22H,6-7,9H2,1-4H3/b10-5-/t12-,14-,15+,16-,17-,18-,19-,20-/m0/s1
InChIKeyMZJQEVBIFVOTEZ-HEWGSXFMSA-N
MW332.44 g/mol
LogP2.66
Rot. Bonds

About (1S,2R,3S,7R,8R,11S,12R,14Z,17S)-12-hydroxy-4,8,11,15-tetramethyl-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadeca-4,14-dien-6-one

(1S,2R,3S,7R,8R,11S,12R,14Z,17S)-12-hydroxy-4,8,11,15-tetramethyl-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadeca-4,14-dien-6-one (PubChem CID 637018) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is (1S,2R,3S,7R,8R,11S,12R,14Z,17S)-12-hydroxy-4,8,11,15-tetramethyl-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadeca-4,14-dien-6-one.

Molecular Properties

Compound Name(1S,2R,3S,7R,8R,11S,12R,14Z,17S)-12-hydroxy-4,8,11,15-tetramethyl-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadeca-4,14-dien-6-one
PubChem CID637018
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name(1S,2R,3S,7R,8R,11S,12R,14Z,17S)-12-hydroxy-4,8,11,15-tetramethyl-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadeca-4,14-dien-6-one
SMILESCC1=CC(=O)[C@H]2[C@H]3[C@@H]1[C@@H]1C/C(C)=C\C[C@@H](O)[C@](C)(OC[C@@H]2C)[C@H]3O1
InChIInChI=1S/C20H28O4/c1-10-5-6-15(22)20(4)19-18-16(12(3)9-23-20)13(21)8-11(2)17(18)14(7-10)24-19/h5,8,12,14-19,22H,6-7,9H2,1-4H3/b10-5-/t12-,14-,15+,16-,17-,18-,19-,20-/m0/s1
InChIKeyMZJQEVBIFVOTEZ-HEWGSXFMSA-N
XLogP2.66
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2R,3S,7R,8R,11S,12R,14Z,17S)-12-hydroxy-4,8,11,15-tetramethyl-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadeca-4,14-dien-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,7R,8R,11S,12R,14Z,17S)-12-hydroxy-4,8,11,15-tetramethyl-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadeca-4,14-dien-6-one?
The IUPAC name of (1S,2R,3S,7R,8R,11S,12R,14Z,17S)-12-hydroxy-4,8,11,15-tetramethyl-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadeca-4,14-dien-6-one (CID 637018) is (1S,2R,3S,7R,8R,11S,12R,14Z,17S)-12-hydroxy-4,8,11,15-tetramethyl-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadeca-4,14-dien-6-one.
What is the SMILES notation for (1S,2R,3S,7R,8R,11S,12R,14Z,17S)-12-hydroxy-4,8,11,15-tetramethyl-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadeca-4,14-dien-6-one?
The canonical SMILES for (1S,2R,3S,7R,8R,11S,12R,14Z,17S)-12-hydroxy-4,8,11,15-tetramethyl-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadeca-4,14-dien-6-one is CC1=CC(=O)[C@H]2[C@H]3[C@@H]1[C@@H]1C/C(C)=C\C[C@@H](O)[C@](C)(OC[C@@H]2C)[C@H]3O1.
What is the InChIKey of (1S,2R,3S,7R,8R,11S,12R,14Z,17S)-12-hydroxy-4,8,11,15-tetramethyl-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadeca-4,14-dien-6-one?
The InChIKey is MZJQEVBIFVOTEZ-HEWGSXFMSA-N. The full InChI is InChI=1S/C20H28O4/c1-10-5-6-15(22)20(4)19-18-16(12(3)9-23-20)13(21)8-11(2)17(18)14(7-10)24-19/h5,8,12,14-19,22H,6-7,9H2,1-4H3/b10-5-/t12-,14-,15+,16-,17-,18-,19-,20-/m0/s1.
What are the key properties of (1S,2R,3S,7R,8R,11S,12R,14Z,17S)-12-hydroxy-4,8,11,15-tetramethyl-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadeca-4,14-dien-6-one?
(1S,2R,3S,7R,8R,11S,12R,14Z,17S)-12-hydroxy-4,8,11,15-tetramethyl-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadeca-4,14-dien-6-one has a molecular weight of 332.44 g/mol, XLogP of 2.66, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,7R,8R,11S,12R,14Z,17S)-12-hydroxy-4,8,11,15-tetramethyl-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadeca-4,14-dien-6-one is sourced from PubChem (CID 637018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).