(3R,3aS,4R,5S,6aS)-3-(hydroxymethyl)-5-methyl-4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C16H26O9 — CID 162921960

IUPAC(3R,3aS,4R,5S,6aS)-3-(hydroxymethyl)-5-methyl-4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESC[C@H]1C[C@@H]2OC(=O)[C@@H](CO)[C@@H]2[C@@H]1CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C16H26O9/c1-6-2-9-11(7(3-17)15(22)24-9)8(6)5-23-16-14(21)13(20)12(19)10(4-18)25-16/h6-14,16-21H,2-5H2,1H3/t6-,7-,8+,9-,10+,11+,12+,13-,14+,16-/m0/s1
InChIKeySDKYVWCCNKBOEY-CWYQFKTKSA-N
MW362.38 g/mol
LogP-2.39
Rot. Bonds5

About (3R,3aS,4R,5S,6aS)-3-(hydroxymethyl)-5-methyl-4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

(3R,3aS,4R,5S,6aS)-3-(hydroxymethyl)-5-methyl-4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 162921960) has the molecular formula C16H26O9 and a molecular weight of 362.38 g/mol. Its IUPAC name is (3R,3aS,4R,5S,6aS)-3-(hydroxymethyl)-5-methyl-4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3R,3aS,4R,5S,6aS)-3-(hydroxymethyl)-5-methyl-4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID162921960
Molecular FormulaC16H26O9
Molecular Weight362.38 g/mol
Exact Mass362.16
IUPAC Name(3R,3aS,4R,5S,6aS)-3-(hydroxymethyl)-5-methyl-4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESC[C@H]1C[C@@H]2OC(=O)[C@@H](CO)[C@@H]2[C@@H]1CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C16H26O9/c1-6-2-9-11(7(3-17)15(22)24-9)8(6)5-23-16-14(21)13(20)12(19)10(4-18)25-16/h6-14,16-21H,2-5H2,1H3/t6-,7-,8+,9-,10+,11+,12+,13-,14+,16-/m0/s1
InChIKeySDKYVWCCNKBOEY-CWYQFKTKSA-N
XLogP-2.39
TPSA145.91 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 5-2.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (3R,3aS,4R,5S,6aS)-3-(hydroxymethyl)-5-methyl-4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one with MolForge

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Related Compounds

Nepetariaside
CID 131752511
Jatamanin I
CID 46211042
Cyclopenta[c]pyran-1(3H)-one, 6-(beta-D-glucopyranosyloxy)hexahydro-4,7-dimethyl-, (4R,4aR,6R,7R,7aS)-
CID 14020067
Nepetaside
CID 138453914
methyl (3S,3aS,4R,5S,6aS)-5-methyl-2-oxo-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-3-carboxylate
CID 118714804
Patriridoside E
CID 71453061
Jatamanin H
CID 46886744
9-Hydroxysemperoside aglucone
CID 10398318
Penifulvin E
CID 11994448
(3R,3aS,4R,5S,6aS)-4-(hydroxymethyl)-5-methyl-3-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 101098709
(1S,4S,6S,7S,10R,11S)-7-hydroxy-6-methyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[5.3.1.04,11]undecan-2-one
CID 101098710
(1S,4R,5R,6R,7R,10R,11S)-5-hydroxy-6-methyl-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[5.3.1.04,11]undecan-2-one
CID 101412296

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,4R,5S,6aS)-3-(hydroxymethyl)-5-methyl-4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3R,3aS,4R,5S,6aS)-3-(hydroxymethyl)-5-methyl-4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 162921960) is (3R,3aS,4R,5S,6aS)-3-(hydroxymethyl)-5-methyl-4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3R,3aS,4R,5S,6aS)-3-(hydroxymethyl)-5-methyl-4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3R,3aS,4R,5S,6aS)-3-(hydroxymethyl)-5-methyl-4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is C[C@H]1C[C@@H]2OC(=O)[C@@H](CO)[C@@H]2[C@@H]1CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (3R,3aS,4R,5S,6aS)-3-(hydroxymethyl)-5-methyl-4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is SDKYVWCCNKBOEY-CWYQFKTKSA-N. The full InChI is InChI=1S/C16H26O9/c1-6-2-9-11(7(3-17)15(22)24-9)8(6)5-23-16-14(21)13(20)12(19)10(4-18)25-16/h6-14,16-21H,2-5H2,1H3/t6-,7-,8+,9-,10+,11+,12+,13-,14+,16-/m0/s1.
What are the key properties of (3R,3aS,4R,5S,6aS)-3-(hydroxymethyl)-5-methyl-4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3R,3aS,4R,5S,6aS)-3-(hydroxymethyl)-5-methyl-4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 362.38 g/mol, XLogP of -2.39, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,4R,5S,6aS)-3-(hydroxymethyl)-5-methyl-4-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 162921960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).