1,11-dihydroxy-5-(5-hydroxy-4,6-dimethyl-7-oxononan-2-yl)-6,8,16,18-tetramethyl-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one

C34H56O7 — CID 85066613

IUPAC1,11-dihydroxy-5-(5-hydroxy-4,6-dimethyl-7-oxononan-2-yl)-6,8,16,18-tetramethyl-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one
SMILESCCC(=O)C(C)C(O)C(C)CC(C)C1OC(=O)CC2(O)CC=C(C)C(O2)C(C)=CCCCC(O)C=CC(C)CC1C
InChIInChI=1S/C34H56O7/c1-9-29(36)27(8)31(38)24(5)19-26(7)32-25(6)18-21(2)14-15-28(35)13-11-10-12-22(3)33-23(4)16-17-34(39,41-33)20-30(37)40-32/h12,14-16,21,24-28,31-33,35,38-39H,9-11,13,17-20H2,1-8H3
InChIKeyHCSACIWMHWPLOS-UHFFFAOYSA-N
MW576.82 g/mol
LogP6.06
Rot. Bonds7

About 1,11-dihydroxy-5-(5-hydroxy-4,6-dimethyl-7-oxononan-2-yl)-6,8,16,18-tetramethyl-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one

1,11-dihydroxy-5-(5-hydroxy-4,6-dimethyl-7-oxononan-2-yl)-6,8,16,18-tetramethyl-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one (PubChem CID 85066613) has the molecular formula C34H56O7 and a molecular weight of 576.82 g/mol. Its IUPAC name is 1,11-dihydroxy-5-(5-hydroxy-4,6-dimethyl-7-oxononan-2-yl)-6,8,16,18-tetramethyl-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one.

Molecular Properties

Compound Name1,11-dihydroxy-5-(5-hydroxy-4,6-dimethyl-7-oxononan-2-yl)-6,8,16,18-tetramethyl-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one
PubChem CID85066613
Molecular FormulaC34H56O7
Molecular Weight576.82 g/mol
Exact Mass576.40
IUPAC Name1,11-dihydroxy-5-(5-hydroxy-4,6-dimethyl-7-oxononan-2-yl)-6,8,16,18-tetramethyl-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one
SMILESCCC(=O)C(C)C(O)C(C)CC(C)C1OC(=O)CC2(O)CC=C(C)C(O2)C(C)=CCCCC(O)C=CC(C)CC1C
InChIInChI=1S/C34H56O7/c1-9-29(36)27(8)31(38)24(5)19-26(7)32-25(6)18-21(2)14-15-28(35)13-11-10-12-22(3)33-23(4)16-17-34(39,41-33)20-30(37)40-32/h12,14-16,21,24-28,31-33,35,38-39H,9-11,13,17-20H2,1-8H3
InChIKeyHCSACIWMHWPLOS-UHFFFAOYSA-N
XLogP6.06
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.82
LogP ≤ 56.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1,11-dihydroxy-5-(5-hydroxy-4,6-dimethyl-7-oxononan-2-yl)-6,8,16,18-tetramethyl-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,11-dihydroxy-5-(5-hydroxy-4,6-dimethyl-7-oxononan-2-yl)-6,8,16,18-tetramethyl-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one?
The IUPAC name of 1,11-dihydroxy-5-(5-hydroxy-4,6-dimethyl-7-oxononan-2-yl)-6,8,16,18-tetramethyl-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one (CID 85066613) is 1,11-dihydroxy-5-(5-hydroxy-4,6-dimethyl-7-oxononan-2-yl)-6,8,16,18-tetramethyl-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one.
What is the SMILES notation for 1,11-dihydroxy-5-(5-hydroxy-4,6-dimethyl-7-oxononan-2-yl)-6,8,16,18-tetramethyl-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one?
The canonical SMILES for 1,11-dihydroxy-5-(5-hydroxy-4,6-dimethyl-7-oxononan-2-yl)-6,8,16,18-tetramethyl-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one is CCC(=O)C(C)C(O)C(C)CC(C)C1OC(=O)CC2(O)CC=C(C)C(O2)C(C)=CCCCC(O)C=CC(C)CC1C.
What is the InChIKey of 1,11-dihydroxy-5-(5-hydroxy-4,6-dimethyl-7-oxononan-2-yl)-6,8,16,18-tetramethyl-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one?
The InChIKey is HCSACIWMHWPLOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H56O7/c1-9-29(36)27(8)31(38)24(5)19-26(7)32-25(6)18-21(2)14-15-28(35)13-11-10-12-22(3)33-23(4)16-17-34(39,41-33)20-30(37)40-32/h12,14-16,21,24-28,31-33,35,38-39H,9-11,13,17-20H2,1-8H3.
What are the key properties of 1,11-dihydroxy-5-(5-hydroxy-4,6-dimethyl-7-oxononan-2-yl)-6,8,16,18-tetramethyl-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one?
1,11-dihydroxy-5-(5-hydroxy-4,6-dimethyl-7-oxononan-2-yl)-6,8,16,18-tetramethyl-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one has a molecular weight of 576.82 g/mol, XLogP of 6.06, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,11-dihydroxy-5-(5-hydroxy-4,6-dimethyl-7-oxononan-2-yl)-6,8,16,18-tetramethyl-4,21-dioxabicyclo[15.3.1]henicosa-9,15,18-trien-3-one is sourced from PubChem (CID 85066613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).