(1R,3E,7S,9S,12E,14R,15R)-9-hydroxy-7-[(E,2S,3R)-6-hydroxy-3-methoxy-4-methylhex-4-en-2-yl]-14-methyl-6,16-dioxabicyclo[13.3.1]nonadeca-3,12-dien-10-yne-5,17-dione

C26H36O7 — CID 138967033

IUPAC(1R,3E,7S,9S,12E,14R,15R)-9-hydroxy-7-[(E,2S,3R)-6-hydroxy-3-methoxy-4-methylhex-4-en-2-yl]-14-methyl-6,16-dioxabicyclo[13.3.1]nonadeca-3,12-dien-10-yne-5,17-dione
SMILESCO[C@@H](/C(C)=C/CO)[C@@H](C)[C@@H]1C[C@H](O)C#C/C=C/[C@@H](C)[C@H]2C[C@@H](C/C=C/C(=O)O1)CC(=O)O2
InChIInChI=1S/C26H36O7/c1-17-8-5-6-10-21(28)16-23(19(3)26(31-4)18(2)12-13-27)33-24(29)11-7-9-20-14-22(17)32-25(30)15-20/h5,7-8,11-12,17,19-23,26-28H,9,13-16H2,1-4H3/b8-5+,11-7+,18-12+/t17-,19+,20-,21-,22-,23+,26+/m1/s1
InChIKeyNTODPSPWYURHAK-ICIWIJLISA-N
MW460.57 g/mol
LogP2.72
Rot. Bonds5

About (1R,3E,7S,9S,12E,14R,15R)-9-hydroxy-7-[(E,2S,3R)-6-hydroxy-3-methoxy-4-methylhex-4-en-2-yl]-14-methyl-6,16-dioxabicyclo[13.3.1]nonadeca-3,12-dien-10-yne-5,17-dione

(1R,3E,7S,9S,12E,14R,15R)-9-hydroxy-7-[(E,2S,3R)-6-hydroxy-3-methoxy-4-methylhex-4-en-2-yl]-14-methyl-6,16-dioxabicyclo[13.3.1]nonadeca-3,12-dien-10-yne-5,17-dione (PubChem CID 138967033) has the molecular formula C26H36O7 and a molecular weight of 460.57 g/mol. Its IUPAC name is (1R,3E,7S,9S,12E,14R,15R)-9-hydroxy-7-[(E,2S,3R)-6-hydroxy-3-methoxy-4-methylhex-4-en-2-yl]-14-methyl-6,16-dioxabicyclo[13.3.1]nonadeca-3,12-dien-10-yne-5,17-dione.

Molecular Properties

Compound Name(1R,3E,7S,9S,12E,14R,15R)-9-hydroxy-7-[(E,2S,3R)-6-hydroxy-3-methoxy-4-methylhex-4-en-2-yl]-14-methyl-6,16-dioxabicyclo[13.3.1]nonadeca-3,12-dien-10-yne-5,17-dione
PubChem CID138967033
Molecular FormulaC26H36O7
Molecular Weight460.57 g/mol
Exact Mass460.25
IUPAC Name(1R,3E,7S,9S,12E,14R,15R)-9-hydroxy-7-[(E,2S,3R)-6-hydroxy-3-methoxy-4-methylhex-4-en-2-yl]-14-methyl-6,16-dioxabicyclo[13.3.1]nonadeca-3,12-dien-10-yne-5,17-dione
SMILESCO[C@@H](/C(C)=C/CO)[C@@H](C)[C@@H]1C[C@H](O)C#C/C=C/[C@@H](C)[C@H]2C[C@@H](C/C=C/C(=O)O1)CC(=O)O2
InChIInChI=1S/C26H36O7/c1-17-8-5-6-10-21(28)16-23(19(3)26(31-4)18(2)12-13-27)33-24(29)11-7-9-20-14-22(17)32-25(30)15-20/h5,7-8,11-12,17,19-23,26-28H,9,13-16H2,1-4H3/b8-5+,11-7+,18-12+/t17-,19+,20-,21-,22-,23+,26+/m1/s1
InChIKeyNTODPSPWYURHAK-ICIWIJLISA-N
XLogP2.72
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,3E,7S,9S,12E,14R,15R)-9-hydroxy-7-[(E,2S,3R)-6-hydroxy-3-methoxy-4-methylhex-4-en-2-yl]-14-methyl-6,16-dioxabicyclo[13.3.1]nonadeca-3,12-dien-10-yne-5,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3E,7S,9S,12E,14R,15R)-9-hydroxy-7-[(E,2S,3R)-6-hydroxy-3-methoxy-4-methylhex-4-en-2-yl]-14-methyl-6,16-dioxabicyclo[13.3.1]nonadeca-3,12-dien-10-yne-5,17-dione?
The IUPAC name of (1R,3E,7S,9S,12E,14R,15R)-9-hydroxy-7-[(E,2S,3R)-6-hydroxy-3-methoxy-4-methylhex-4-en-2-yl]-14-methyl-6,16-dioxabicyclo[13.3.1]nonadeca-3,12-dien-10-yne-5,17-dione (CID 138967033) is (1R,3E,7S,9S,12E,14R,15R)-9-hydroxy-7-[(E,2S,3R)-6-hydroxy-3-methoxy-4-methylhex-4-en-2-yl]-14-methyl-6,16-dioxabicyclo[13.3.1]nonadeca-3,12-dien-10-yne-5,17-dione.
What is the SMILES notation for (1R,3E,7S,9S,12E,14R,15R)-9-hydroxy-7-[(E,2S,3R)-6-hydroxy-3-methoxy-4-methylhex-4-en-2-yl]-14-methyl-6,16-dioxabicyclo[13.3.1]nonadeca-3,12-dien-10-yne-5,17-dione?
The canonical SMILES for (1R,3E,7S,9S,12E,14R,15R)-9-hydroxy-7-[(E,2S,3R)-6-hydroxy-3-methoxy-4-methylhex-4-en-2-yl]-14-methyl-6,16-dioxabicyclo[13.3.1]nonadeca-3,12-dien-10-yne-5,17-dione is CO[C@@H](/C(C)=C/CO)[C@@H](C)[C@@H]1C[C@H](O)C#C/C=C/[C@@H](C)[C@H]2C[C@@H](C/C=C/C(=O)O1)CC(=O)O2.
What is the InChIKey of (1R,3E,7S,9S,12E,14R,15R)-9-hydroxy-7-[(E,2S,3R)-6-hydroxy-3-methoxy-4-methylhex-4-en-2-yl]-14-methyl-6,16-dioxabicyclo[13.3.1]nonadeca-3,12-dien-10-yne-5,17-dione?
The InChIKey is NTODPSPWYURHAK-ICIWIJLISA-N. The full InChI is InChI=1S/C26H36O7/c1-17-8-5-6-10-21(28)16-23(19(3)26(31-4)18(2)12-13-27)33-24(29)11-7-9-20-14-22(17)32-25(30)15-20/h5,7-8,11-12,17,19-23,26-28H,9,13-16H2,1-4H3/b8-5+,11-7+,18-12+/t17-,19+,20-,21-,22-,23+,26+/m1/s1.
What are the key properties of (1R,3E,7S,9S,12E,14R,15R)-9-hydroxy-7-[(E,2S,3R)-6-hydroxy-3-methoxy-4-methylhex-4-en-2-yl]-14-methyl-6,16-dioxabicyclo[13.3.1]nonadeca-3,12-dien-10-yne-5,17-dione?
(1R,3E,7S,9S,12E,14R,15R)-9-hydroxy-7-[(E,2S,3R)-6-hydroxy-3-methoxy-4-methylhex-4-en-2-yl]-14-methyl-6,16-dioxabicyclo[13.3.1]nonadeca-3,12-dien-10-yne-5,17-dione has a molecular weight of 460.57 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3E,7S,9S,12E,14R,15R)-9-hydroxy-7-[(E,2S,3R)-6-hydroxy-3-methoxy-4-methylhex-4-en-2-yl]-14-methyl-6,16-dioxabicyclo[13.3.1]nonadeca-3,12-dien-10-yne-5,17-dione is sourced from PubChem (CID 138967033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).