(1R,2S,7S,11E,13S,15S)-2,3,4,15-tetrahydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadec-11-en-5-one

C16H26O6 — CID 10757635

IUPAC(1R,2S,7S,11E,13S,15S)-2,3,4,15-tetrahydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadec-11-en-5-one
SMILESC[C@H]1CCC/C=C/[C@@H]2C[C@H](O)C[C@H]2[C@H](O)C(O)C(O)C(=O)O1
InChIInChI=1S/C16H26O6/c1-9-5-3-2-4-6-10-7-11(17)8-12(10)13(18)14(19)15(20)16(21)22-9/h4,6,9-15,17-20H,2-3,5,7-8H2,1H3/b6-4+/t9-,10+,11-,12+,13-,14?,15?/m0/s1
InChIKeyZACUXJNBMSDSMR-LQZAQQFOSA-N
MW314.38 g/mol
LogP0.13
Rot. Bonds

About (1R,2S,7S,11E,13S,15S)-2,3,4,15-tetrahydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadec-11-en-5-one

(1R,2S,7S,11E,13S,15S)-2,3,4,15-tetrahydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadec-11-en-5-one (PubChem CID 10757635) has the molecular formula C16H26O6 and a molecular weight of 314.38 g/mol. Its IUPAC name is (1R,2S,7S,11E,13S,15S)-2,3,4,15-tetrahydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadec-11-en-5-one.

Molecular Properties

Compound Name(1R,2S,7S,11E,13S,15S)-2,3,4,15-tetrahydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadec-11-en-5-one
PubChem CID10757635
Molecular FormulaC16H26O6
Molecular Weight314.38 g/mol
Exact Mass314.17
IUPAC Name(1R,2S,7S,11E,13S,15S)-2,3,4,15-tetrahydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadec-11-en-5-one
SMILESC[C@H]1CCC/C=C/[C@@H]2C[C@H](O)C[C@H]2[C@H](O)C(O)C(O)C(=O)O1
InChIInChI=1S/C16H26O6/c1-9-5-3-2-4-6-10-7-11(17)8-12(10)13(18)14(19)15(20)16(21)22-9/h4,6,9-15,17-20H,2-3,5,7-8H2,1H3/b6-4+/t9-,10+,11-,12+,13-,14?,15?/m0/s1
InChIKeyZACUXJNBMSDSMR-LQZAQQFOSA-N
XLogP0.13
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 50.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,7S,11E,13S,15S)-2,3,4,15-tetrahydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadec-11-en-5-one?
The IUPAC name of (1R,2S,7S,11E,13S,15S)-2,3,4,15-tetrahydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadec-11-en-5-one (CID 10757635) is (1R,2S,7S,11E,13S,15S)-2,3,4,15-tetrahydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadec-11-en-5-one.
What is the SMILES notation for (1R,2S,7S,11E,13S,15S)-2,3,4,15-tetrahydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadec-11-en-5-one?
The canonical SMILES for (1R,2S,7S,11E,13S,15S)-2,3,4,15-tetrahydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadec-11-en-5-one is C[C@H]1CCC/C=C/[C@@H]2C[C@H](O)C[C@H]2[C@H](O)C(O)C(O)C(=O)O1.
What is the InChIKey of (1R,2S,7S,11E,13S,15S)-2,3,4,15-tetrahydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadec-11-en-5-one?
The InChIKey is ZACUXJNBMSDSMR-LQZAQQFOSA-N. The full InChI is InChI=1S/C16H26O6/c1-9-5-3-2-4-6-10-7-11(17)8-12(10)13(18)14(19)15(20)16(21)22-9/h4,6,9-15,17-20H,2-3,5,7-8H2,1H3/b6-4+/t9-,10+,11-,12+,13-,14?,15?/m0/s1.
What are the key properties of (1R,2S,7S,11E,13S,15S)-2,3,4,15-tetrahydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadec-11-en-5-one?
(1R,2S,7S,11E,13S,15S)-2,3,4,15-tetrahydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadec-11-en-5-one has a molecular weight of 314.38 g/mol, XLogP of 0.13, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,7S,11E,13S,15S)-2,3,4,15-tetrahydroxy-7-methyl-6-oxabicyclo[11.3.0]hexadec-11-en-5-one is sourced from PubChem (CID 10757635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).