2-(3,4-dihydroxycyclohexyl)-5-hydroxy-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one

C27H44O15 — CID 140890788

About 2-(3,4-dihydroxycyclohexyl)-5-hydroxy-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one

2-(3,4-dihydroxycyclohexyl)-5-hydroxy-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one (PubChem CID 140890788) has the molecular formula C27H44O15 and a molecular weight of 608.63 g/mol. Its IUPAC name is 2-(3,4-dihydroxycyclohexyl)-5-hydroxy-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one.

Molecular Properties

• Compound Name: 2-(3,4-dihydroxycyclohexyl)-5-hydroxy-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one
• PubChem CID: 140890788
• Molecular Formula: C27H44O15
• Molecular Weight: 608.63 g/mol
• Exact Mass: 608.27
• IUPAC Name: 2-(3,4-dihydroxycyclohexyl)-5-hydroxy-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one
• SMILES: C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3CC(O)C4C(=O)CC(C5CCC(O)C(O)C5)OC4C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C27H44O15/c1-9-20(32)22(34)24(36)26(39-9)38-8-18-21(33)23(35)25(37)27(42-18)40-11-5-14(30)19-15(31)7-16(41-17(19)6-11)10-2-3-12(28)13(29)4-10/h9-14,16-30,32-37H,2-8H2,1H3/t9-,10?,11?,12?,13?,14?,16?,17?,18+,19?,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1
• InChIKey: XPRFWCIZNYYVCU-MIKKAUAISA-N
• XLogP: -3.96
• TPSA: 245.29 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	608.63
LogP ≤ 5	-3.96
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxycyclohexyl)-5-hydroxy-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one?

The IUPAC name of 2-(3,4-dihydroxycyclohexyl)-5-hydroxy-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one (CID 140890788) is 2-(3,4-dihydroxycyclohexyl)-5-hydroxy-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one.

What is the SMILES notation for 2-(3,4-dihydroxycyclohexyl)-5-hydroxy-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one?

The canonical SMILES for 2-(3,4-dihydroxycyclohexyl)-5-hydroxy-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one is C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3CC(O)C4C(=O)CC(C5CCC(O)C(O)C5)OC4C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of 2-(3,4-dihydroxycyclohexyl)-5-hydroxy-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one?

The InChIKey is XPRFWCIZNYYVCU-MIKKAUAISA-N. The full InChI is InChI=1S/C27H44O15/c1-9-20(32)22(34)24(36)26(39-9)38-8-18-21(33)23(35)25(37)27(42-18)40-11-5-14(30)19-15(31)7-16(41-17(19)6-11)10-2-3-12(28)13(29)4-10/h9-14,16-30,32-37H,2-8H2,1H3/t9-,10?,11?,12?,13?,14?,16?,17?,18+,19?,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1.

What are the key properties of 2-(3,4-dihydroxycyclohexyl)-5-hydroxy-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one?

2-(3,4-dihydroxycyclohexyl)-5-hydroxy-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one has a molecular weight of 608.63 g/mol, XLogP of -3.96, 6 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dihydroxycyclohexyl)-5-hydroxy-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-2,3,4a,5,6,7,8,8a-octahydrochromen-4-one is sourced from PubChem (CID 140890788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).