8-[4-(2,4-dihydroxy-5,6-dimethyloxan-2-yl)-3-hydroxypentan-2-yl]-20-hydroxy-1,3,9,13-tetramethyl-16-pentyl-7,17,19-trioxabicyclo[13.4.1]icosa-2,4,10,12-tetraen-6-one

C38H62O9 — CID 175663334

IUPAC8-[4-(2,4-dihydroxy-5,6-dimethyloxan-2-yl)-3-hydroxypentan-2-yl]-20-hydroxy-1,3,9,13-tetramethyl-16-pentyl-7,17,19-trioxabicyclo[13.4.1]icosa-2,4,10,12-tetraen-6-one
SMILESCCCCCC1OCOC2(C)C=C(C)C=CC(=O)OC(C(C)C(O)C(C)C3(O)CC(O)C(C)C(C)O3)C(C)C=CC=C(C)CC1C2O
InChIInChI=1S/C38H62O9/c1-10-11-12-16-32-30-19-23(2)14-13-15-25(4)35(27(6)34(41)28(7)38(43)21-31(39)26(5)29(8)47-38)46-33(40)18-17-24(3)20-37(9,36(30)42)45-22-44-32/h13-15,17-18,20,25-32,34-36,39,41-43H,10-12,16,19,21-22H2,1-9H3
InChIKeyPVLUIKRBNONGMR-UHFFFAOYSA-N
MW662.91 g/mol
LogP5.76
Rot. Bonds8

About 8-[4-(2,4-dihydroxy-5,6-dimethyloxan-2-yl)-3-hydroxypentan-2-yl]-20-hydroxy-1,3,9,13-tetramethyl-16-pentyl-7,17,19-trioxabicyclo[13.4.1]icosa-2,4,10,12-tetraen-6-one

8-[4-(2,4-dihydroxy-5,6-dimethyloxan-2-yl)-3-hydroxypentan-2-yl]-20-hydroxy-1,3,9,13-tetramethyl-16-pentyl-7,17,19-trioxabicyclo[13.4.1]icosa-2,4,10,12-tetraen-6-one (PubChem CID 175663334) has the molecular formula C38H62O9 and a molecular weight of 662.91 g/mol. Its IUPAC name is 8-[4-(2,4-dihydroxy-5,6-dimethyloxan-2-yl)-3-hydroxypentan-2-yl]-20-hydroxy-1,3,9,13-tetramethyl-16-pentyl-7,17,19-trioxabicyclo[13.4.1]icosa-2,4,10,12-tetraen-6-one.

Molecular Properties

Compound Name8-[4-(2,4-dihydroxy-5,6-dimethyloxan-2-yl)-3-hydroxypentan-2-yl]-20-hydroxy-1,3,9,13-tetramethyl-16-pentyl-7,17,19-trioxabicyclo[13.4.1]icosa-2,4,10,12-tetraen-6-one
PubChem CID175663334
Molecular FormulaC38H62O9
Molecular Weight662.91 g/mol
Exact Mass662.44
IUPAC Name8-[4-(2,4-dihydroxy-5,6-dimethyloxan-2-yl)-3-hydroxypentan-2-yl]-20-hydroxy-1,3,9,13-tetramethyl-16-pentyl-7,17,19-trioxabicyclo[13.4.1]icosa-2,4,10,12-tetraen-6-one
SMILESCCCCCC1OCOC2(C)C=C(C)C=CC(=O)OC(C(C)C(O)C(C)C3(O)CC(O)C(C)C(C)O3)C(C)C=CC=C(C)CC1C2O
InChIInChI=1S/C38H62O9/c1-10-11-12-16-32-30-19-23(2)14-13-15-25(4)35(27(6)34(41)28(7)38(43)21-31(39)26(5)29(8)47-38)46-33(40)18-17-24(3)20-37(9,36(30)42)45-22-44-32/h13-15,17-18,20,25-32,34-36,39,41-43H,10-12,16,19,21-22H2,1-9H3
InChIKeyPVLUIKRBNONGMR-UHFFFAOYSA-N
XLogP5.76
TPSA134.91 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.91
LogP ≤ 55.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 8-[4-(2,4-dihydroxy-5,6-dimethyloxan-2-yl)-3-hydroxypentan-2-yl]-20-hydroxy-1,3,9,13-tetramethyl-16-pentyl-7,17,19-trioxabicyclo[13.4.1]icosa-2,4,10,12-tetraen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[4-(2,4-dihydroxy-5,6-dimethyloxan-2-yl)-3-hydroxypentan-2-yl]-20-hydroxy-1,3,9,13-tetramethyl-16-pentyl-7,17,19-trioxabicyclo[13.4.1]icosa-2,4,10,12-tetraen-6-one?
The IUPAC name of 8-[4-(2,4-dihydroxy-5,6-dimethyloxan-2-yl)-3-hydroxypentan-2-yl]-20-hydroxy-1,3,9,13-tetramethyl-16-pentyl-7,17,19-trioxabicyclo[13.4.1]icosa-2,4,10,12-tetraen-6-one (CID 175663334) is 8-[4-(2,4-dihydroxy-5,6-dimethyloxan-2-yl)-3-hydroxypentan-2-yl]-20-hydroxy-1,3,9,13-tetramethyl-16-pentyl-7,17,19-trioxabicyclo[13.4.1]icosa-2,4,10,12-tetraen-6-one.
What is the SMILES notation for 8-[4-(2,4-dihydroxy-5,6-dimethyloxan-2-yl)-3-hydroxypentan-2-yl]-20-hydroxy-1,3,9,13-tetramethyl-16-pentyl-7,17,19-trioxabicyclo[13.4.1]icosa-2,4,10,12-tetraen-6-one?
The canonical SMILES for 8-[4-(2,4-dihydroxy-5,6-dimethyloxan-2-yl)-3-hydroxypentan-2-yl]-20-hydroxy-1,3,9,13-tetramethyl-16-pentyl-7,17,19-trioxabicyclo[13.4.1]icosa-2,4,10,12-tetraen-6-one is CCCCCC1OCOC2(C)C=C(C)C=CC(=O)OC(C(C)C(O)C(C)C3(O)CC(O)C(C)C(C)O3)C(C)C=CC=C(C)CC1C2O.
What is the InChIKey of 8-[4-(2,4-dihydroxy-5,6-dimethyloxan-2-yl)-3-hydroxypentan-2-yl]-20-hydroxy-1,3,9,13-tetramethyl-16-pentyl-7,17,19-trioxabicyclo[13.4.1]icosa-2,4,10,12-tetraen-6-one?
The InChIKey is PVLUIKRBNONGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H62O9/c1-10-11-12-16-32-30-19-23(2)14-13-15-25(4)35(27(6)34(41)28(7)38(43)21-31(39)26(5)29(8)47-38)46-33(40)18-17-24(3)20-37(9,36(30)42)45-22-44-32/h13-15,17-18,20,25-32,34-36,39,41-43H,10-12,16,19,21-22H2,1-9H3.
What are the key properties of 8-[4-(2,4-dihydroxy-5,6-dimethyloxan-2-yl)-3-hydroxypentan-2-yl]-20-hydroxy-1,3,9,13-tetramethyl-16-pentyl-7,17,19-trioxabicyclo[13.4.1]icosa-2,4,10,12-tetraen-6-one?
8-[4-(2,4-dihydroxy-5,6-dimethyloxan-2-yl)-3-hydroxypentan-2-yl]-20-hydroxy-1,3,9,13-tetramethyl-16-pentyl-7,17,19-trioxabicyclo[13.4.1]icosa-2,4,10,12-tetraen-6-one has a molecular weight of 662.91 g/mol, XLogP of 5.76, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(2,4-dihydroxy-5,6-dimethyloxan-2-yl)-3-hydroxypentan-2-yl]-20-hydroxy-1,3,9,13-tetramethyl-16-pentyl-7,17,19-trioxabicyclo[13.4.1]icosa-2,4,10,12-tetraen-6-one is sourced from PubChem (CID 175663334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).