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-15-ethynyl-8-hydroxy-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

C33H30O13 — CID 118230955

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-15-ethynyl-8-hydroxy-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-15-ethynyl-8-hydroxy-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 118230955) has the molecular formula C33H30O13 and a molecular weight of 634.59 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-15-ethynyl-8-hydroxy-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-15-ethynyl-8-hydroxy-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: 118230955
• Molecular Formula: C33H30O13
• Molecular Weight: 634.59 g/mol
• Exact Mass: 634.17
• 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-15-ethynyl-8-hydroxy-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: C#Cc1ccc2oc(=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/C33H30O13/c1-5-14-9-10-17-20-18(14)30(39)45-28-19-15(26(37)22(21(20)28)31(40)43-17)7-6-8-16(19)44-33-29(27(38)25(36)13(4)42-33)46-32-24(35)11(2)23(34)12(3)41-32/h1,6-13,23-25,27,29,32-38H,2-4H3/t11?,12?,13?,23-,24-,25+,27+,29?,32-,33+/m1/s1
• InChIKey: CSYWEWMSVSIGLO-AORKQACJSA-N
• XLogP: 1.66
• TPSA: 198.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.59
LogP ≤ 5	1.66
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

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'}, {'alert_name': 'triple_bond', '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-15-ethynyl-8-hydroxy-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-15-ethynyl-8-hydroxy-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 118230955) 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-15-ethynyl-8-hydroxy-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-15-ethynyl-8-hydroxy-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-15-ethynyl-8-hydroxy-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 C#Cc1ccc2oc(=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-15-ethynyl-8-hydroxy-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 CSYWEWMSVSIGLO-AORKQACJSA-N. The full InChI is InChI=1S/C33H30O13/c1-5-14-9-10-17-20-18(14)30(39)45-28-19-15(26(37)22(21(20)28)31(40)43-17)7-6-8-16(19)44-33-29(27(38)25(36)13(4)42-33)46-32-24(35)11(2)23(34)12(3)41-32/h1,6-13,23-25,27,29,32-38H,2-4H3/t11?,12?,13?,23-,24-,25+,27+,29?,32-,33+/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-15-ethynyl-8-hydroxy-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-15-ethynyl-8-hydroxy-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 634.59 g/mol, XLogP of 1.66, 4 rotatable bonds, 5 hydrogen bond donors, and 13 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-15-ethynyl-8-hydroxy-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 118230955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).