3-[(2S,4S,5R)-3-[(2R,3R,5S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-10,17-dihydroxy-11,18-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,9,12(20),13,16-octaene-8,15-dione

C31H30O15 — CID 136970201

About 3-[(2S,4S,5R)-3-[(2R,3R,5S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-10,17-dihydroxy-11,18-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,9,12(20),13,16-octaene-8,15-dione

3-[(2S,4S,5R)-3-[(2R,3R,5S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-10,17-dihydroxy-11,18-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,9,12(20),13,16-octaene-8,15-dione (PubChem CID 136970201) has the molecular formula C31H30O15 and a molecular weight of 642.57 g/mol. Its IUPAC name is 3-[(2S,4S,5R)-3-[(2R,3R,5S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-10,17-dihydroxy-11,18-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,9,12(20),13,16-octaene-8,15-dione.

Molecular Properties

• Compound Name: 3-[(2S,4S,5R)-3-[(2R,3R,5S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-10,17-dihydroxy-11,18-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,9,12(20),13,16-octaene-8,15-dione
• PubChem CID: 136970201
• Molecular Formula: C31H30O15
• Molecular Weight: 642.57 g/mol
• Exact Mass: 642.16
• IUPAC Name: 3-[(2S,4S,5R)-3-[(2R,3R,5S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-10,17-dihydroxy-11,18-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,9,12(20),13,16-octaene-8,15-dione
• SMILES: COC1[C@@H](O)C(C)O[C@H](OC2[C@H](Oc3cccc4c(=O)c5c(O)oc6ccc(=O)c7c(O)oc(c34)c5c67)OC(C)[C@H](O)[C@@H]2O)[C@@H]1O
• InChI: InChI=1S/C31H30O15/c1-9-20(33)23(36)27(46-30-24(37)26(40-3)21(34)10(2)41-30)31(42-9)44-13-6-4-5-11-15(13)25-18-17-14(43-29(39)19(18)22(11)35)8-7-12(32)16(17)28(38)45-25/h4-10,20-21,23-24,26-27,30-31,33-34,36-39H,1-3H3/t9?,10?,20-,21-,23-,24+,26?,27?,30+,31-/m0/s1
• InChIKey: VSHXYLHDCFYTOK-NENDECQESA-N
• XLogP: 0.77
• TPSA: 227.95 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	642.57
LogP ≤ 5	0.77
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'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,5S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-10,17-dihydroxy-11,18-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,9,12(20),13,16-octaene-8,15-dione?

The IUPAC name of 3-[(2S,4S,5R)-3-[(2R,3R,5S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-10,17-dihydroxy-11,18-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,9,12(20),13,16-octaene-8,15-dione (CID 136970201) is 3-[(2S,4S,5R)-3-[(2R,3R,5S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-10,17-dihydroxy-11,18-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,9,12(20),13,16-octaene-8,15-dione.

What is the SMILES notation for 3-[(2S,4S,5R)-3-[(2R,3R,5S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-10,17-dihydroxy-11,18-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,9,12(20),13,16-octaene-8,15-dione?

The canonical SMILES for 3-[(2S,4S,5R)-3-[(2R,3R,5S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-10,17-dihydroxy-11,18-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,9,12(20),13,16-octaene-8,15-dione is COC1[C@@H](O)C(C)O[C@H](OC2[C@H](Oc3cccc4c(=O)c5c(O)oc6ccc(=O)c7c(O)oc(c34)c5c67)OC(C)[C@H](O)[C@@H]2O)[C@@H]1O.

What is the InChIKey of 3-[(2S,4S,5R)-3-[(2R,3R,5S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-10,17-dihydroxy-11,18-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,9,12(20),13,16-octaene-8,15-dione?

The InChIKey is VSHXYLHDCFYTOK-NENDECQESA-N. The full InChI is InChI=1S/C31H30O15/c1-9-20(33)23(36)27(46-30-24(37)26(40-3)21(34)10(2)41-30)31(42-9)44-13-6-4-5-11-15(13)25-18-17-14(43-29(39)19(18)22(11)35)8-7-12(32)16(17)28(38)45-25/h4-10,20-21,23-24,26-27,30-31,33-34,36-39H,1-3H3/t9?,10?,20-,21-,23-,24+,26?,27?,30+,31-/m0/s1.

What are the key properties of 3-[(2S,4S,5R)-3-[(2R,3R,5S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-10,17-dihydroxy-11,18-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,9,12(20),13,16-octaene-8,15-dione?

3-[(2S,4S,5R)-3-[(2R,3R,5S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-10,17-dihydroxy-11,18-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,9,12(20),13,16-octaene-8,15-dione has a molecular weight of 642.57 g/mol, XLogP of 0.77, 5 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S,4S,5R)-3-[(2R,3R,5S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-10,17-dihydroxy-11,18-dioxapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,9,12(20),13,16-octaene-8,15-dione is sourced from PubChem (CID 136970201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).