(3S,3aR,7S,8aR)-6-[(1R,3S)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-3,7-dimethyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one

C21H34O9 — CID 163193070

IUPAC(3S,3aR,7S,8aR)-6-[(1R,3S)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-3,7-dimethyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one
SMILESC[C@H](O)C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1=CC[C@@H]2[C@H](C)C(=O)O[C@@H]2C[C@@H]1C
InChIInChI=1S/C21H34O9/c1-9-6-14-13(11(3)20(27)28-14)5-4-12(9)15(7-10(2)23)29-21-19(26)18(25)17(24)16(8-22)30-21/h4,9-11,13-19,21-26H,5-8H2,1-3H3/t9-,10-,11-,13+,14+,15+,16+,17+,18-,19+,21+/m0/s1
InChIKeyNVLSWZADLQKBJW-ZOZBTOCFSA-N
MW430.49 g/mol
LogP-0.52
Rot. Bonds6

About (3S,3aR,7S,8aR)-6-[(1R,3S)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-3,7-dimethyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one

(3S,3aR,7S,8aR)-6-[(1R,3S)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-3,7-dimethyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one (PubChem CID 163193070) has the molecular formula C21H34O9 and a molecular weight of 430.49 g/mol. Its IUPAC name is (3S,3aR,7S,8aR)-6-[(1R,3S)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-3,7-dimethyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one.

Molecular Properties

Compound Name(3S,3aR,7S,8aR)-6-[(1R,3S)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-3,7-dimethyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one
PubChem CID163193070
Molecular FormulaC21H34O9
Molecular Weight430.49 g/mol
Exact Mass430.22
IUPAC Name(3S,3aR,7S,8aR)-6-[(1R,3S)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-3,7-dimethyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one
SMILESC[C@H](O)C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1=CC[C@@H]2[C@H](C)C(=O)O[C@@H]2C[C@@H]1C
InChIInChI=1S/C21H34O9/c1-9-6-14-13(11(3)20(27)28-14)5-4-12(9)15(7-10(2)23)29-21-19(26)18(25)17(24)16(8-22)30-21/h4,9-11,13-19,21-26H,5-8H2,1-3H3/t9-,10-,11-,13+,14+,15+,16+,17+,18-,19+,21+/m0/s1
InChIKeyNVLSWZADLQKBJW-ZOZBTOCFSA-N
XLogP-0.52
TPSA145.91 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 5-0.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3S,3aR,7S,8aR)-6-[(1R,3S)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-3,7-dimethyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one with MolForge

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Related Compounds

(1S,3aS,5S,5aS,9aR)-1,5-dimethyl-8-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,3a,4,5,5a,9a-hexahydroazuleno[6,5-b]furan-2,6-dione
CID 162957141
3-(hydroxymethyl)-5-methyl-4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 162921959
(3S,5S,6S)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
CID 59515148
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
CID 54363528
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
CID 57310038
(3S,4S,5S)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
CID 58132951
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 4-methyl-5-oxo-2-[14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentadecyl]oxolane-3-carboxylate
CID 162980197
(3S,3aS,5R,9aS,9bS)-9-(hydroxymethyl)-3,6-dimethyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione
CID 102476815
2-(1,4-dihydroxypentan-3-yloxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 123185518
(2S)-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid
CID 102024646
(2S)-2-[(4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid
CID 135130488
(3S,3aS,6E,9S,10E,11aR)-6-(hydroxymethyl)-3,10-dimethyl-9-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 162933289

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,7S,8aR)-6-[(1R,3S)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-3,7-dimethyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one?
The IUPAC name of (3S,3aR,7S,8aR)-6-[(1R,3S)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-3,7-dimethyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one (CID 163193070) is (3S,3aR,7S,8aR)-6-[(1R,3S)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-3,7-dimethyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one.
What is the SMILES notation for (3S,3aR,7S,8aR)-6-[(1R,3S)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-3,7-dimethyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one?
The canonical SMILES for (3S,3aR,7S,8aR)-6-[(1R,3S)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-3,7-dimethyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one is C[C@H](O)C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C1=CC[C@@H]2[C@H](C)C(=O)O[C@@H]2C[C@@H]1C.
What is the InChIKey of (3S,3aR,7S,8aR)-6-[(1R,3S)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-3,7-dimethyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one?
The InChIKey is NVLSWZADLQKBJW-ZOZBTOCFSA-N. The full InChI is InChI=1S/C21H34O9/c1-9-6-14-13(11(3)20(27)28-14)5-4-12(9)15(7-10(2)23)29-21-19(26)18(25)17(24)16(8-22)30-21/h4,9-11,13-19,21-26H,5-8H2,1-3H3/t9-,10-,11-,13+,14+,15+,16+,17+,18-,19+,21+/m0/s1.
What are the key properties of (3S,3aR,7S,8aR)-6-[(1R,3S)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-3,7-dimethyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one?
(3S,3aR,7S,8aR)-6-[(1R,3S)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-3,7-dimethyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one has a molecular weight of 430.49 g/mol, XLogP of -0.52, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,7S,8aR)-6-[(1R,3S)-3-hydroxy-1-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-3,7-dimethyl-3,3a,4,7,8,8a-hexahydrocyclohepta[b]furan-2-one is sourced from PubChem (CID 163193070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).