2-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-9-(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione

C35H56O13 — CID 162885548

About 2-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-9-(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione

2-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-9-(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione (PubChem CID 162885548) has the molecular formula C35H56O13 and a molecular weight of 684.82 g/mol. Its IUPAC name is 2-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-9-(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione.

Molecular Properties

• Compound Name: 2-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-9-(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione
• PubChem CID: 162885548
• Molecular Formula: C35H56O13
• Molecular Weight: 684.82 g/mol
• Exact Mass: 684.37
• IUPAC Name: 2-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-9-(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione
• SMILES: COC1CC(C)OC(OC2C(C)C=CC(=O)OC(C)C(COC3OC(C)C(O)C(OC)C3OC)C3OC3C=CC(=O)C(C)CC2C)C1O
• InChI: InChI=1S/C35H56O13/c1-17-10-13-27(37)45-21(5)23(16-43-35-33(42-9)32(41-8)28(38)22(6)46-35)31-25(47-31)12-11-24(36)18(2)14-19(3)30(17)48-34-29(39)26(40-7)15-20(4)44-34/h10-13,17-23,25-26,28-35,38-39H,14-16H2,1-9H3
• InChIKey: ROOVPJUGPLYZDD-UHFFFAOYSA-N
• XLogP: 2.34
• TPSA: 160.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.82
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-9-(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione?

The IUPAC name of 2-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-9-(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione (CID 162885548) is 2-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-9-(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione.

What is the SMILES notation for 2-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-9-(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione?

The canonical SMILES for 2-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-9-(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione is COC1CC(C)OC(OC2C(C)C=CC(=O)OC(C)C(COC3OC(C)C(O)C(OC)C3OC)C3OC3C=CC(=O)C(C)CC2C)C1O.

What is the InChIKey of 2-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-9-(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione?

The InChIKey is ROOVPJUGPLYZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H56O13/c1-17-10-13-27(37)45-21(5)23(16-43-35-33(42-9)32(41-8)28(38)22(6)46-35)31-25(47-31)12-11-24(36)18(2)14-19(3)30(17)48-34-29(39)26(40-7)15-20(4)44-34/h10-13,17-23,25-26,28-35,38-39H,14-16H2,1-9H3.

What are the key properties of 2-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-9-(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione?

2-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-9-(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione has a molecular weight of 684.82 g/mol, XLogP of 2.34, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl)oxymethyl]-9-(3-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy-3,8,10,12-tetramethyl-4,17-dioxabicyclo[14.1.0]heptadeca-6,14-diene-5,13-dione is sourced from PubChem (CID 162885548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).