(1S,2R,5R,6S,7R,8R)-6,7-dihydroxy-5-methyl-2-pentyl-3,11-dioxabicyclo[6.2.1]undecan-4-one

C15H26O5 — CID 56927436

IUPAC(1S,2R,5R,6S,7R,8R)-6,7-dihydroxy-5-methyl-2-pentyl-3,11-dioxabicyclo[6.2.1]undecan-4-one
SMILESCCCCC[C@H]1OC(=O)[C@H](C)[C@H](O)[C@@H](O)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C15H26O5/c1-3-4-5-6-10-11-7-8-12(19-11)14(17)13(16)9(2)15(18)20-10/h9-14,16-17H,3-8H2,1-2H3/t9-,10-,11+,12-,13+,14+/m1/s1
InChIKeyXVTCTFSSMXYPHW-PRFQISJJSA-N
MW286.37 g/mol
LogP1.40
Rot. Bonds4

About (1S,2R,5R,6S,7R,8R)-6,7-dihydroxy-5-methyl-2-pentyl-3,11-dioxabicyclo[6.2.1]undecan-4-one

(1S,2R,5R,6S,7R,8R)-6,7-dihydroxy-5-methyl-2-pentyl-3,11-dioxabicyclo[6.2.1]undecan-4-one (PubChem CID 56927436) has the molecular formula C15H26O5 and a molecular weight of 286.37 g/mol. Its IUPAC name is (1S,2R,5R,6S,7R,8R)-6,7-dihydroxy-5-methyl-2-pentyl-3,11-dioxabicyclo[6.2.1]undecan-4-one.

Molecular Properties

Compound Name(1S,2R,5R,6S,7R,8R)-6,7-dihydroxy-5-methyl-2-pentyl-3,11-dioxabicyclo[6.2.1]undecan-4-one
PubChem CID56927436
Molecular FormulaC15H26O5
Molecular Weight286.37 g/mol
Exact Mass286.18
IUPAC Name(1S,2R,5R,6S,7R,8R)-6,7-dihydroxy-5-methyl-2-pentyl-3,11-dioxabicyclo[6.2.1]undecan-4-one
SMILESCCCCC[C@H]1OC(=O)[C@H](C)[C@H](O)[C@@H](O)[C@H]2CC[C@@H]1O2
InChIInChI=1S/C15H26O5/c1-3-4-5-6-10-11-7-8-12(19-11)14(17)13(16)9(2)15(18)20-10/h9-14,16-17H,3-8H2,1-2H3/t9-,10-,11+,12-,13+,14+/m1/s1
InChIKeyXVTCTFSSMXYPHW-PRFQISJJSA-N
XLogP1.40
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,6S,7R,8R)-6,7-dihydroxy-5-methyl-2-pentyl-3,11-dioxabicyclo[6.2.1]undecan-4-one?
The IUPAC name of (1S,2R,5R,6S,7R,8R)-6,7-dihydroxy-5-methyl-2-pentyl-3,11-dioxabicyclo[6.2.1]undecan-4-one (CID 56927436) is (1S,2R,5R,6S,7R,8R)-6,7-dihydroxy-5-methyl-2-pentyl-3,11-dioxabicyclo[6.2.1]undecan-4-one.
What is the SMILES notation for (1S,2R,5R,6S,7R,8R)-6,7-dihydroxy-5-methyl-2-pentyl-3,11-dioxabicyclo[6.2.1]undecan-4-one?
The canonical SMILES for (1S,2R,5R,6S,7R,8R)-6,7-dihydroxy-5-methyl-2-pentyl-3,11-dioxabicyclo[6.2.1]undecan-4-one is CCCCC[C@H]1OC(=O)[C@H](C)[C@H](O)[C@@H](O)[C@H]2CC[C@@H]1O2.
What is the InChIKey of (1S,2R,5R,6S,7R,8R)-6,7-dihydroxy-5-methyl-2-pentyl-3,11-dioxabicyclo[6.2.1]undecan-4-one?
The InChIKey is XVTCTFSSMXYPHW-PRFQISJJSA-N. The full InChI is InChI=1S/C15H26O5/c1-3-4-5-6-10-11-7-8-12(19-11)14(17)13(16)9(2)15(18)20-10/h9-14,16-17H,3-8H2,1-2H3/t9-,10-,11+,12-,13+,14+/m1/s1.
What are the key properties of (1S,2R,5R,6S,7R,8R)-6,7-dihydroxy-5-methyl-2-pentyl-3,11-dioxabicyclo[6.2.1]undecan-4-one?
(1S,2R,5R,6S,7R,8R)-6,7-dihydroxy-5-methyl-2-pentyl-3,11-dioxabicyclo[6.2.1]undecan-4-one has a molecular weight of 286.37 g/mol, XLogP of 1.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R,6S,7R,8R)-6,7-dihydroxy-5-methyl-2-pentyl-3,11-dioxabicyclo[6.2.1]undecan-4-one is sourced from PubChem (CID 56927436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).