3a,5-dihydroxy-6-(hydroxymethyl)-3-(7-hydroxy-6-methylhept-1-en-2-yl)-3,5,6,7a-tetrahydro-2H-furo[2,3-b]pyran-4-one

C16H26O7 — CID 78197140

IUPAC3a,5-dihydroxy-6-(hydroxymethyl)-3-(7-hydroxy-6-methylhept-1-en-2-yl)-3,5,6,7a-tetrahydro-2H-furo[2,3-b]pyran-4-one
SMILESC=C(CCCC(C)CO)C1COC2OC(CO)C(O)C(=O)C21O
InChIInChI=1S/C16H26O7/c1-9(6-17)4-3-5-10(2)11-8-22-15-16(11,21)14(20)13(19)12(7-18)23-15/h9,11-13,15,17-19,21H,2-8H2,1H3
InChIKeyNANDZXMYUZSLCO-UHFFFAOYSA-N
MW330.38 g/mol
LogP-0.63
Rot. Bonds7

About 3a,5-dihydroxy-6-(hydroxymethyl)-3-(7-hydroxy-6-methylhept-1-en-2-yl)-3,5,6,7a-tetrahydro-2H-furo[2,3-b]pyran-4-one

3a,5-dihydroxy-6-(hydroxymethyl)-3-(7-hydroxy-6-methylhept-1-en-2-yl)-3,5,6,7a-tetrahydro-2H-furo[2,3-b]pyran-4-one (PubChem CID 78197140) has the molecular formula C16H26O7 and a molecular weight of 330.38 g/mol. Its IUPAC name is 3a,5-dihydroxy-6-(hydroxymethyl)-3-(7-hydroxy-6-methylhept-1-en-2-yl)-3,5,6,7a-tetrahydro-2H-furo[2,3-b]pyran-4-one.

Molecular Properties

Compound Name3a,5-dihydroxy-6-(hydroxymethyl)-3-(7-hydroxy-6-methylhept-1-en-2-yl)-3,5,6,7a-tetrahydro-2H-furo[2,3-b]pyran-4-one
PubChem CID78197140
Molecular FormulaC16H26O7
Molecular Weight330.38 g/mol
Exact Mass330.17
IUPAC Name3a,5-dihydroxy-6-(hydroxymethyl)-3-(7-hydroxy-6-methylhept-1-en-2-yl)-3,5,6,7a-tetrahydro-2H-furo[2,3-b]pyran-4-one
SMILESC=C(CCCC(C)CO)C1COC2OC(CO)C(O)C(=O)C21O
InChIInChI=1S/C16H26O7/c1-9(6-17)4-3-5-10(2)11-8-22-15-16(11,21)14(20)13(19)12(7-18)23-15/h9,11-13,15,17-19,21H,2-8H2,1H3
InChIKeyNANDZXMYUZSLCO-UHFFFAOYSA-N
XLogP-0.63
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 5-0.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 3a,5-dihydroxy-6-(hydroxymethyl)-3-(7-hydroxy-6-methylhept-1-en-2-yl)-3,5,6,7a-tetrahydro-2H-furo[2,3-b]pyran-4-one?
The IUPAC name of 3a,5-dihydroxy-6-(hydroxymethyl)-3-(7-hydroxy-6-methylhept-1-en-2-yl)-3,5,6,7a-tetrahydro-2H-furo[2,3-b]pyran-4-one (CID 78197140) is 3a,5-dihydroxy-6-(hydroxymethyl)-3-(7-hydroxy-6-methylhept-1-en-2-yl)-3,5,6,7a-tetrahydro-2H-furo[2,3-b]pyran-4-one.
What is the SMILES notation for 3a,5-dihydroxy-6-(hydroxymethyl)-3-(7-hydroxy-6-methylhept-1-en-2-yl)-3,5,6,7a-tetrahydro-2H-furo[2,3-b]pyran-4-one?
The canonical SMILES for 3a,5-dihydroxy-6-(hydroxymethyl)-3-(7-hydroxy-6-methylhept-1-en-2-yl)-3,5,6,7a-tetrahydro-2H-furo[2,3-b]pyran-4-one is C=C(CCCC(C)CO)C1COC2OC(CO)C(O)C(=O)C21O.
What is the InChIKey of 3a,5-dihydroxy-6-(hydroxymethyl)-3-(7-hydroxy-6-methylhept-1-en-2-yl)-3,5,6,7a-tetrahydro-2H-furo[2,3-b]pyran-4-one?
The InChIKey is NANDZXMYUZSLCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O7/c1-9(6-17)4-3-5-10(2)11-8-22-15-16(11,21)14(20)13(19)12(7-18)23-15/h9,11-13,15,17-19,21H,2-8H2,1H3.
What are the key properties of 3a,5-dihydroxy-6-(hydroxymethyl)-3-(7-hydroxy-6-methylhept-1-en-2-yl)-3,5,6,7a-tetrahydro-2H-furo[2,3-b]pyran-4-one?
3a,5-dihydroxy-6-(hydroxymethyl)-3-(7-hydroxy-6-methylhept-1-en-2-yl)-3,5,6,7a-tetrahydro-2H-furo[2,3-b]pyran-4-one has a molecular weight of 330.38 g/mol, XLogP of -0.63, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3a,5-dihydroxy-6-(hydroxymethyl)-3-(7-hydroxy-6-methylhept-1-en-2-yl)-3,5,6,7a-tetrahydro-2H-furo[2,3-b]pyran-4-one is sourced from PubChem (CID 78197140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).