3-[(2S,4S,5R)-3-[(2R,3R,5R)-3,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-8-hydroxy-15-methoxy-11,18-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,12(20),13,15-octaene-10,17-dione

C32H32O14 — CID 118230954

About 3-[(2S,4S,5R)-3-[(2R,3R,5R)-3,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-8-hydroxy-15-methoxy-11,18-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,12(20),13,15-octaene-10,17-dione

3-[(2S,4S,5R)-3-[(2R,3R,5R)-3,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-8-hydroxy-15-methoxy-11,18-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,12(20),13,15-octaene-10,17-dione (PubChem CID 118230954) has the molecular formula C32H32O14 and a molecular weight of 640.59 g/mol. Its IUPAC name is 3-[(2S,4S,5R)-3-[(2R,3R,5R)-3,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-8-hydroxy-15-methoxy-11,18-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,12(20),13,15-octaene-10,17-dione.

Molecular Properties

• Compound Name: 3-[(2S,4S,5R)-3-[(2R,3R,5R)-3,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-8-hydroxy-15-methoxy-11,18-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,12(20),13,15-octaene-10,17-dione
• PubChem CID: 118230954
• Molecular Formula: C32H32O14
• Molecular Weight: 640.59 g/mol
• Exact Mass: 640.18
• IUPAC Name: 3-[(2S,4S,5R)-3-[(2R,3R,5R)-3,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-8-hydroxy-15-methoxy-11,18-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,12(20),13,15-octaene-10,17-dione
• SMILES: COc1ccc2oc(=O)c3c(O)c4cccc(O[C@@H]5OC(C)[C@H](O)[C@H](O)C5O[C@H]5OC(C)[C@H](O)C(C)[C@H]5O)c4c4oc(=O)c1c2c34
• InChI: InChI=1S/C32H32O14/c1-10-22(33)11(2)41-31(23(10)34)46-28-26(37)24(35)12(3)42-32(28)44-15-7-5-6-13-17(15)27-20-18-16(43-30(39)21(20)25(13)36)9-8-14(40-4)19(18)29(38)45-27/h5-12,22-24,26,28,31-37H,1-4H3/t10?,11?,12?,22-,23-,24+,26+,28?,31-,32+/m1/s1
• InChIKey: SKBBXZKEJXEPJM-RZLCTVLSSA-N
• XLogP: 1.69
• TPSA: 207.72 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.59
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,4S,5R)-3-[(2R,3R,5R)-3,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-8-hydroxy-15-methoxy-11,18-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,12(20),13,15-octaene-10,17-dione?

The IUPAC name of 3-[(2S,4S,5R)-3-[(2R,3R,5R)-3,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-8-hydroxy-15-methoxy-11,18-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,12(20),13,15-octaene-10,17-dione (CID 118230954) is 3-[(2S,4S,5R)-3-[(2R,3R,5R)-3,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-8-hydroxy-15-methoxy-11,18-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,12(20),13,15-octaene-10,17-dione.

What is the SMILES notation for 3-[(2S,4S,5R)-3-[(2R,3R,5R)-3,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-8-hydroxy-15-methoxy-11,18-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,12(20),13,15-octaene-10,17-dione?

The canonical SMILES for 3-[(2S,4S,5R)-3-[(2R,3R,5R)-3,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-8-hydroxy-15-methoxy-11,18-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,12(20),13,15-octaene-10,17-dione is COc1ccc2oc(=O)c3c(O)c4cccc(O[C@@H]5OC(C)[C@H](O)[C@H](O)C5O[C@H]5OC(C)[C@H](O)C(C)[C@H]5O)c4c4oc(=O)c1c2c34.

What is the InChIKey of 3-[(2S,4S,5R)-3-[(2R,3R,5R)-3,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-8-hydroxy-15-methoxy-11,18-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,12(20),13,15-octaene-10,17-dione?

The InChIKey is SKBBXZKEJXEPJM-RZLCTVLSSA-N. The full InChI is InChI=1S/C32H32O14/c1-10-22(33)11(2)41-31(23(10)34)46-28-26(37)24(35)12(3)42-32(28)44-15-7-5-6-13-17(15)27-20-18-16(43-30(39)21(20)25(13)36)9-8-14(40-4)19(18)29(38)45-27/h5-12,22-24,26,28,31-37H,1-4H3/t10?,11?,12?,22-,23-,24+,26+,28?,31-,32+/m1/s1.

What are the key properties of 3-[(2S,4S,5R)-3-[(2R,3R,5R)-3,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-8-hydroxy-15-methoxy-11,18-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,12(20),13,15-octaene-10,17-dione?

3-[(2S,4S,5R)-3-[(2R,3R,5R)-3,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-8-hydroxy-15-methoxy-11,18-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,12(20),13,15-octaene-10,17-dione has a molecular weight of 640.59 g/mol, XLogP of 1.69, 5 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S,4S,5R)-3-[(2R,3R,5R)-3,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-8-hydroxy-15-methoxy-11,18-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,8,12(20),13,15-octaene-10,17-dione is sourced from PubChem (CID 118230954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).