(1R,5R,7E,9R,12S,13E,17S)-1,9,17-trihydroxy-8,10,10,12,14-pentamethyl-5-pentyl-4,19-dioxabicyclo[13.3.1]nonadeca-7,13-diene-3,11-dione

C27H44O7 — CID 10435292

IUPAC(1R,5R,7E,9R,12S,13E,17S)-1,9,17-trihydroxy-8,10,10,12,14-pentamethyl-5-pentyl-4,19-dioxabicyclo[13.3.1]nonadeca-7,13-diene-3,11-dione
SMILESCCCCC[C@@H]1C/C=C(\C)[C@@H](O)C(C)(C)C(=O)[C@@H](C)/C=C(\C)C2C[C@H](O)C[C@](O)(CC(=O)O1)O2
InChIInChI=1S/C27H44O7/c1-7-8-9-10-21-12-11-17(2)24(30)26(5,6)25(31)19(4)13-18(3)22-14-20(28)15-27(32,34-22)16-23(29)33-21/h11,13,19-22,24,28,30,32H,7-10,12,14-16H2,1-6H3/b17-11+,18-13+/t19-,20-,21+,22?,24+,27+/m0/s1
InChIKeyGEJXYOJDTGLZJE-DDALQIJOSA-N
MW480.64 g/mol
LogP3.99
Rot. Bonds4

About (1R,5R,7E,9R,12S,13E,17S)-1,9,17-trihydroxy-8,10,10,12,14-pentamethyl-5-pentyl-4,19-dioxabicyclo[13.3.1]nonadeca-7,13-diene-3,11-dione

(1R,5R,7E,9R,12S,13E,17S)-1,9,17-trihydroxy-8,10,10,12,14-pentamethyl-5-pentyl-4,19-dioxabicyclo[13.3.1]nonadeca-7,13-diene-3,11-dione (PubChem CID 10435292) has the molecular formula C27H44O7 and a molecular weight of 480.64 g/mol. Its IUPAC name is (1R,5R,7E,9R,12S,13E,17S)-1,9,17-trihydroxy-8,10,10,12,14-pentamethyl-5-pentyl-4,19-dioxabicyclo[13.3.1]nonadeca-7,13-diene-3,11-dione.

Molecular Properties

Compound Name(1R,5R,7E,9R,12S,13E,17S)-1,9,17-trihydroxy-8,10,10,12,14-pentamethyl-5-pentyl-4,19-dioxabicyclo[13.3.1]nonadeca-7,13-diene-3,11-dione
PubChem CID10435292
Molecular FormulaC27H44O7
Molecular Weight480.64 g/mol
Exact Mass480.31
IUPAC Name(1R,5R,7E,9R,12S,13E,17S)-1,9,17-trihydroxy-8,10,10,12,14-pentamethyl-5-pentyl-4,19-dioxabicyclo[13.3.1]nonadeca-7,13-diene-3,11-dione
SMILESCCCCC[C@@H]1C/C=C(\C)[C@@H](O)C(C)(C)C(=O)[C@@H](C)/C=C(\C)C2C[C@H](O)C[C@](O)(CC(=O)O1)O2
InChIInChI=1S/C27H44O7/c1-7-8-9-10-21-12-11-17(2)24(30)26(5,6)25(31)19(4)13-18(3)22-14-20(28)15-27(32,34-22)16-23(29)33-21/h11,13,19-22,24,28,30,32H,7-10,12,14-16H2,1-6H3/b17-11+,18-13+/t19-,20-,21+,22?,24+,27+/m0/s1
InChIKeyGEJXYOJDTGLZJE-DDALQIJOSA-N
XLogP3.99
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.64
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,5R,7E,9R,12S,13E,17S)-1,9,17-trihydroxy-8,10,10,12,14-pentamethyl-5-pentyl-4,19-dioxabicyclo[13.3.1]nonadeca-7,13-diene-3,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5R,7E,9R,12S,13E,17S)-1,9,17-trihydroxy-8,10,10,12,14-pentamethyl-5-pentyl-4,19-dioxabicyclo[13.3.1]nonadeca-7,13-diene-3,11-dione?
The IUPAC name of (1R,5R,7E,9R,12S,13E,17S)-1,9,17-trihydroxy-8,10,10,12,14-pentamethyl-5-pentyl-4,19-dioxabicyclo[13.3.1]nonadeca-7,13-diene-3,11-dione (CID 10435292) is (1R,5R,7E,9R,12S,13E,17S)-1,9,17-trihydroxy-8,10,10,12,14-pentamethyl-5-pentyl-4,19-dioxabicyclo[13.3.1]nonadeca-7,13-diene-3,11-dione.
What is the SMILES notation for (1R,5R,7E,9R,12S,13E,17S)-1,9,17-trihydroxy-8,10,10,12,14-pentamethyl-5-pentyl-4,19-dioxabicyclo[13.3.1]nonadeca-7,13-diene-3,11-dione?
The canonical SMILES for (1R,5R,7E,9R,12S,13E,17S)-1,9,17-trihydroxy-8,10,10,12,14-pentamethyl-5-pentyl-4,19-dioxabicyclo[13.3.1]nonadeca-7,13-diene-3,11-dione is CCCCC[C@@H]1C/C=C(\C)[C@@H](O)C(C)(C)C(=O)[C@@H](C)/C=C(\C)C2C[C@H](O)C[C@](O)(CC(=O)O1)O2.
What is the InChIKey of (1R,5R,7E,9R,12S,13E,17S)-1,9,17-trihydroxy-8,10,10,12,14-pentamethyl-5-pentyl-4,19-dioxabicyclo[13.3.1]nonadeca-7,13-diene-3,11-dione?
The InChIKey is GEJXYOJDTGLZJE-DDALQIJOSA-N. The full InChI is InChI=1S/C27H44O7/c1-7-8-9-10-21-12-11-17(2)24(30)26(5,6)25(31)19(4)13-18(3)22-14-20(28)15-27(32,34-22)16-23(29)33-21/h11,13,19-22,24,28,30,32H,7-10,12,14-16H2,1-6H3/b17-11+,18-13+/t19-,20-,21+,22?,24+,27+/m0/s1.
What are the key properties of (1R,5R,7E,9R,12S,13E,17S)-1,9,17-trihydroxy-8,10,10,12,14-pentamethyl-5-pentyl-4,19-dioxabicyclo[13.3.1]nonadeca-7,13-diene-3,11-dione?
(1R,5R,7E,9R,12S,13E,17S)-1,9,17-trihydroxy-8,10,10,12,14-pentamethyl-5-pentyl-4,19-dioxabicyclo[13.3.1]nonadeca-7,13-diene-3,11-dione has a molecular weight of 480.64 g/mol, XLogP of 3.99, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,7E,9R,12S,13E,17S)-1,9,17-trihydroxy-8,10,10,12,14-pentamethyl-5-pentyl-4,19-dioxabicyclo[13.3.1]nonadeca-7,13-diene-3,11-dione is sourced from PubChem (CID 10435292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).