(1R,4S,5S,9R,10E,12R)-4-[(E,4R,5S,6S,7R)-5,9-dihydroxy-7-methoxy-4,6-dimethylnon-2-en-2-yl]-5,9,14,14-tetramethyl-3,13,15-trioxabicyclo[10.3.0]pentadec-10-en-2-one

C28H48O7 — CID 102220972

IUPAC(1R,4S,5S,9R,10E,12R)-4-[(E,4R,5S,6S,7R)-5,9-dihydroxy-7-methoxy-4,6-dimethylnon-2-en-2-yl]-5,9,14,14-tetramethyl-3,13,15-trioxabicyclo[10.3.0]pentadec-10-en-2-one
SMILESCO[C@H](CCO)[C@@H](C)[C@@H](O)[C@H](C)/C=C(\C)[C@H]1OC(=O)[C@@H]2OC(C)(C)O[C@@H]2/C=C/[C@H](C)CCC[C@@H]1C
InChIInChI=1S/C28H48O7/c1-17-10-9-11-18(2)25(33-27(31)26-23(13-12-17)34-28(6,7)35-26)20(4)16-19(3)24(30)21(5)22(32-8)14-15-29/h12-13,16-19,21-26,29-30H,9-11,14-15H2,1-8H3/b13-12+,20-16+/t17-,18+,19-,21-,22-,23-,24+,25+,26-/m1/s1
InChIKeyUUGKHNODUQNIJQ-COWVMNJUSA-N
MW496.69 g/mol
LogP4.41
Rot. Bonds8

About (1R,4S,5S,9R,10E,12R)-4-[(E,4R,5S,6S,7R)-5,9-dihydroxy-7-methoxy-4,6-dimethylnon-2-en-2-yl]-5,9,14,14-tetramethyl-3,13,15-trioxabicyclo[10.3.0]pentadec-10-en-2-one

(1R,4S,5S,9R,10E,12R)-4-[(E,4R,5S,6S,7R)-5,9-dihydroxy-7-methoxy-4,6-dimethylnon-2-en-2-yl]-5,9,14,14-tetramethyl-3,13,15-trioxabicyclo[10.3.0]pentadec-10-en-2-one (PubChem CID 102220972) has the molecular formula C28H48O7 and a molecular weight of 496.69 g/mol. Its IUPAC name is (1R,4S,5S,9R,10E,12R)-4-[(E,4R,5S,6S,7R)-5,9-dihydroxy-7-methoxy-4,6-dimethylnon-2-en-2-yl]-5,9,14,14-tetramethyl-3,13,15-trioxabicyclo[10.3.0]pentadec-10-en-2-one.

Molecular Properties

Compound Name(1R,4S,5S,9R,10E,12R)-4-[(E,4R,5S,6S,7R)-5,9-dihydroxy-7-methoxy-4,6-dimethylnon-2-en-2-yl]-5,9,14,14-tetramethyl-3,13,15-trioxabicyclo[10.3.0]pentadec-10-en-2-one
PubChem CID102220972
Molecular FormulaC28H48O7
Molecular Weight496.69 g/mol
Exact Mass496.34
IUPAC Name(1R,4S,5S,9R,10E,12R)-4-[(E,4R,5S,6S,7R)-5,9-dihydroxy-7-methoxy-4,6-dimethylnon-2-en-2-yl]-5,9,14,14-tetramethyl-3,13,15-trioxabicyclo[10.3.0]pentadec-10-en-2-one
SMILESCO[C@H](CCO)[C@@H](C)[C@@H](O)[C@H](C)/C=C(\C)[C@H]1OC(=O)[C@@H]2OC(C)(C)O[C@@H]2/C=C/[C@H](C)CCC[C@@H]1C
InChIInChI=1S/C28H48O7/c1-17-10-9-11-18(2)25(33-27(31)26-23(13-12-17)34-28(6,7)35-26)20(4)16-19(3)24(30)21(5)22(32-8)14-15-29/h12-13,16-19,21-26,29-30H,9-11,14-15H2,1-8H3/b13-12+,20-16+/t17-,18+,19-,21-,22-,23-,24+,25+,26-/m1/s1
InChIKeyUUGKHNODUQNIJQ-COWVMNJUSA-N
XLogP4.41
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.69
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,4S,5S,9R,10E,12R)-4-[(E,4R,5S,6S,7R)-5,9-dihydroxy-7-methoxy-4,6-dimethylnon-2-en-2-yl]-5,9,14,14-tetramethyl-3,13,15-trioxabicyclo[10.3.0]pentadec-10-en-2-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,5S,9R,10E,12R)-4-[(E,4R,5S,6S,7R)-5,9-dihydroxy-7-methoxy-4,6-dimethylnon-2-en-2-yl]-5,9,14,14-tetramethyl-3,13,15-trioxabicyclo[10.3.0]pentadec-10-en-2-one?
The IUPAC name of (1R,4S,5S,9R,10E,12R)-4-[(E,4R,5S,6S,7R)-5,9-dihydroxy-7-methoxy-4,6-dimethylnon-2-en-2-yl]-5,9,14,14-tetramethyl-3,13,15-trioxabicyclo[10.3.0]pentadec-10-en-2-one (CID 102220972) is (1R,4S,5S,9R,10E,12R)-4-[(E,4R,5S,6S,7R)-5,9-dihydroxy-7-methoxy-4,6-dimethylnon-2-en-2-yl]-5,9,14,14-tetramethyl-3,13,15-trioxabicyclo[10.3.0]pentadec-10-en-2-one.
What is the SMILES notation for (1R,4S,5S,9R,10E,12R)-4-[(E,4R,5S,6S,7R)-5,9-dihydroxy-7-methoxy-4,6-dimethylnon-2-en-2-yl]-5,9,14,14-tetramethyl-3,13,15-trioxabicyclo[10.3.0]pentadec-10-en-2-one?
The canonical SMILES for (1R,4S,5S,9R,10E,12R)-4-[(E,4R,5S,6S,7R)-5,9-dihydroxy-7-methoxy-4,6-dimethylnon-2-en-2-yl]-5,9,14,14-tetramethyl-3,13,15-trioxabicyclo[10.3.0]pentadec-10-en-2-one is CO[C@H](CCO)[C@@H](C)[C@@H](O)[C@H](C)/C=C(\C)[C@H]1OC(=O)[C@@H]2OC(C)(C)O[C@@H]2/C=C/[C@H](C)CCC[C@@H]1C.
What is the InChIKey of (1R,4S,5S,9R,10E,12R)-4-[(E,4R,5S,6S,7R)-5,9-dihydroxy-7-methoxy-4,6-dimethylnon-2-en-2-yl]-5,9,14,14-tetramethyl-3,13,15-trioxabicyclo[10.3.0]pentadec-10-en-2-one?
The InChIKey is UUGKHNODUQNIJQ-COWVMNJUSA-N. The full InChI is InChI=1S/C28H48O7/c1-17-10-9-11-18(2)25(33-27(31)26-23(13-12-17)34-28(6,7)35-26)20(4)16-19(3)24(30)21(5)22(32-8)14-15-29/h12-13,16-19,21-26,29-30H,9-11,14-15H2,1-8H3/b13-12+,20-16+/t17-,18+,19-,21-,22-,23-,24+,25+,26-/m1/s1.
What are the key properties of (1R,4S,5S,9R,10E,12R)-4-[(E,4R,5S,6S,7R)-5,9-dihydroxy-7-methoxy-4,6-dimethylnon-2-en-2-yl]-5,9,14,14-tetramethyl-3,13,15-trioxabicyclo[10.3.0]pentadec-10-en-2-one?
(1R,4S,5S,9R,10E,12R)-4-[(E,4R,5S,6S,7R)-5,9-dihydroxy-7-methoxy-4,6-dimethylnon-2-en-2-yl]-5,9,14,14-tetramethyl-3,13,15-trioxabicyclo[10.3.0]pentadec-10-en-2-one has a molecular weight of 496.69 g/mol, XLogP of 4.41, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5S,9R,10E,12R)-4-[(E,4R,5S,6S,7R)-5,9-dihydroxy-7-methoxy-4,6-dimethylnon-2-en-2-yl]-5,9,14,14-tetramethyl-3,13,15-trioxabicyclo[10.3.0]pentadec-10-en-2-one is sourced from PubChem (CID 102220972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).