(1S,2R,4S,5S,6R,8Z,11Z,14S,15S)-5,6-dihydroxy-8,12-dimethyl-4-prop-1-en-2-yl-16,18,19-trioxatetracyclo[12.2.2.12,6.01,15]nonadeca-8,11-diene-10,17-dione

C21H26O7 — CID 44575343

IUPAC(1S,2R,4S,5S,6R,8Z,11Z,14S,15S)-5,6-dihydroxy-8,12-dimethyl-4-prop-1-en-2-yl-16,18,19-trioxatetracyclo[12.2.2.12,6.01,15]nonadeca-8,11-diene-10,17-dione
SMILESC=C(C)[C@@H]1C[C@H]2O[C@](O)(C/C(C)=C\C(=O)/C=C(/C)C[C@@H]3OC(=O)[C@]24O[C@@H]34)[C@H]1O
InChIInChI=1S/C21H26O7/c1-10(2)14-8-16-21-18(28-21)15(26-19(21)24)7-11(3)5-13(22)6-12(4)9-20(25,27-16)17(14)23/h5-6,14-18,23,25H,1,7-9H2,2-4H3/b11-5-,12-6-/t14-,15-,16+,17-,18-,20+,21-/m0/s1
InChIKeyLSGGQQXXRXYKET-ABGRTZACSA-N
MW390.43 g/mol
LogP1.34
Rot. Bonds1

About (1S,2R,4S,5S,6R,8Z,11Z,14S,15S)-5,6-dihydroxy-8,12-dimethyl-4-prop-1-en-2-yl-16,18,19-trioxatetracyclo[12.2.2.12,6.01,15]nonadeca-8,11-diene-10,17-dione

(1S,2R,4S,5S,6R,8Z,11Z,14S,15S)-5,6-dihydroxy-8,12-dimethyl-4-prop-1-en-2-yl-16,18,19-trioxatetracyclo[12.2.2.12,6.01,15]nonadeca-8,11-diene-10,17-dione (PubChem CID 44575343) has the molecular formula C21H26O7 and a molecular weight of 390.43 g/mol. Its IUPAC name is (1S,2R,4S,5S,6R,8Z,11Z,14S,15S)-5,6-dihydroxy-8,12-dimethyl-4-prop-1-en-2-yl-16,18,19-trioxatetracyclo[12.2.2.12,6.01,15]nonadeca-8,11-diene-10,17-dione.

Molecular Properties

Compound Name(1S,2R,4S,5S,6R,8Z,11Z,14S,15S)-5,6-dihydroxy-8,12-dimethyl-4-prop-1-en-2-yl-16,18,19-trioxatetracyclo[12.2.2.12,6.01,15]nonadeca-8,11-diene-10,17-dione
PubChem CID44575343
Molecular FormulaC21H26O7
Molecular Weight390.43 g/mol
Exact Mass390.17
IUPAC Name(1S,2R,4S,5S,6R,8Z,11Z,14S,15S)-5,6-dihydroxy-8,12-dimethyl-4-prop-1-en-2-yl-16,18,19-trioxatetracyclo[12.2.2.12,6.01,15]nonadeca-8,11-diene-10,17-dione
SMILESC=C(C)[C@@H]1C[C@H]2O[C@](O)(C/C(C)=C\C(=O)/C=C(/C)C[C@@H]3OC(=O)[C@]24O[C@@H]34)[C@H]1O
InChIInChI=1S/C21H26O7/c1-10(2)14-8-16-21-18(28-21)15(26-19(21)24)7-11(3)5-13(22)6-12(4)9-20(25,27-16)17(14)23/h5-6,14-18,23,25H,1,7-9H2,2-4H3/b11-5-,12-6-/t14-,15-,16+,17-,18-,20+,21-/m0/s1
InChIKeyLSGGQQXXRXYKET-ABGRTZACSA-N
XLogP1.34
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,2R,4S,5S,6R,8Z,11Z,14S,15S)-5,6-dihydroxy-8,12-dimethyl-4-prop-1-en-2-yl-16,18,19-trioxatetracyclo[12.2.2.12,6.01,15]nonadeca-8,11-diene-10,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S,5S,6R,8Z,11Z,14S,15S)-5,6-dihydroxy-8,12-dimethyl-4-prop-1-en-2-yl-16,18,19-trioxatetracyclo[12.2.2.12,6.01,15]nonadeca-8,11-diene-10,17-dione?
The IUPAC name of (1S,2R,4S,5S,6R,8Z,11Z,14S,15S)-5,6-dihydroxy-8,12-dimethyl-4-prop-1-en-2-yl-16,18,19-trioxatetracyclo[12.2.2.12,6.01,15]nonadeca-8,11-diene-10,17-dione (CID 44575343) is (1S,2R,4S,5S,6R,8Z,11Z,14S,15S)-5,6-dihydroxy-8,12-dimethyl-4-prop-1-en-2-yl-16,18,19-trioxatetracyclo[12.2.2.12,6.01,15]nonadeca-8,11-diene-10,17-dione.
What is the SMILES notation for (1S,2R,4S,5S,6R,8Z,11Z,14S,15S)-5,6-dihydroxy-8,12-dimethyl-4-prop-1-en-2-yl-16,18,19-trioxatetracyclo[12.2.2.12,6.01,15]nonadeca-8,11-diene-10,17-dione?
The canonical SMILES for (1S,2R,4S,5S,6R,8Z,11Z,14S,15S)-5,6-dihydroxy-8,12-dimethyl-4-prop-1-en-2-yl-16,18,19-trioxatetracyclo[12.2.2.12,6.01,15]nonadeca-8,11-diene-10,17-dione is C=C(C)[C@@H]1C[C@H]2O[C@](O)(C/C(C)=C\C(=O)/C=C(/C)C[C@@H]3OC(=O)[C@]24O[C@@H]34)[C@H]1O.
What is the InChIKey of (1S,2R,4S,5S,6R,8Z,11Z,14S,15S)-5,6-dihydroxy-8,12-dimethyl-4-prop-1-en-2-yl-16,18,19-trioxatetracyclo[12.2.2.12,6.01,15]nonadeca-8,11-diene-10,17-dione?
The InChIKey is LSGGQQXXRXYKET-ABGRTZACSA-N. The full InChI is InChI=1S/C21H26O7/c1-10(2)14-8-16-21-18(28-21)15(26-19(21)24)7-11(3)5-13(22)6-12(4)9-20(25,27-16)17(14)23/h5-6,14-18,23,25H,1,7-9H2,2-4H3/b11-5-,12-6-/t14-,15-,16+,17-,18-,20+,21-/m0/s1.
What are the key properties of (1S,2R,4S,5S,6R,8Z,11Z,14S,15S)-5,6-dihydroxy-8,12-dimethyl-4-prop-1-en-2-yl-16,18,19-trioxatetracyclo[12.2.2.12,6.01,15]nonadeca-8,11-diene-10,17-dione?
(1S,2R,4S,5S,6R,8Z,11Z,14S,15S)-5,6-dihydroxy-8,12-dimethyl-4-prop-1-en-2-yl-16,18,19-trioxatetracyclo[12.2.2.12,6.01,15]nonadeca-8,11-diene-10,17-dione has a molecular weight of 390.43 g/mol, XLogP of 1.34, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S,5S,6R,8Z,11Z,14S,15S)-5,6-dihydroxy-8,12-dimethyl-4-prop-1-en-2-yl-16,18,19-trioxatetracyclo[12.2.2.12,6.01,15]nonadeca-8,11-diene-10,17-dione is sourced from PubChem (CID 44575343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).