(1S,4R,5S,6S,7S,10S,11S)-5,7,10-trihydroxy-6-methyl-3,9-dioxatricyclo[5.3.1.04,11]undecan-2-one

C10H14O6 — CID 53260760

IUPAC(1S,4R,5S,6S,7S,10S,11S)-5,7,10-trihydroxy-6-methyl-3,9-dioxatricyclo[5.3.1.04,11]undecan-2-one
SMILESC[C@H]1[C@H](O)[C@@H]2OC(=O)[C@H]3[C@@H]2[C@]1(O)CO[C@@H]3O
InChIInChI=1S/C10H14O6/c1-3-6(11)7-5-4(9(13)16-7)8(12)15-2-10(3,5)14/h3-8,11-12,14H,2H2,1H3/t3-,4-,5-,6-,7+,8-,10-/m0/s1
InChIKeyFFXUKJKVADHZEA-ODEJUTPZSA-N
MW230.22 g/mol
LogP-1.77
Rot. Bonds

About (1S,4R,5S,6S,7S,10S,11S)-5,7,10-trihydroxy-6-methyl-3,9-dioxatricyclo[5.3.1.04,11]undecan-2-one

(1S,4R,5S,6S,7S,10S,11S)-5,7,10-trihydroxy-6-methyl-3,9-dioxatricyclo[5.3.1.04,11]undecan-2-one (PubChem CID 53260760) has the molecular formula C10H14O6 and a molecular weight of 230.22 g/mol. Its IUPAC name is (1S,4R,5S,6S,7S,10S,11S)-5,7,10-trihydroxy-6-methyl-3,9-dioxatricyclo[5.3.1.04,11]undecan-2-one.

Molecular Properties

Compound Name(1S,4R,5S,6S,7S,10S,11S)-5,7,10-trihydroxy-6-methyl-3,9-dioxatricyclo[5.3.1.04,11]undecan-2-one
PubChem CID53260760
Molecular FormulaC10H14O6
Molecular Weight230.22 g/mol
Exact Mass230.08
IUPAC Name(1S,4R,5S,6S,7S,10S,11S)-5,7,10-trihydroxy-6-methyl-3,9-dioxatricyclo[5.3.1.04,11]undecan-2-one
SMILESC[C@H]1[C@H](O)[C@@H]2OC(=O)[C@H]3[C@@H]2[C@]1(O)CO[C@@H]3O
InChIInChI=1S/C10H14O6/c1-3-6(11)7-5-4(9(13)16-7)8(12)15-2-10(3,5)14/h3-8,11-12,14H,2H2,1H3/t3-,4-,5-,6-,7+,8-,10-/m0/s1
InChIKeyFFXUKJKVADHZEA-ODEJUTPZSA-N
XLogP-1.77
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 5-1.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1S,4R,5S,6S,7S,10S,11S)-5,7,10-trihydroxy-6-methyl-3,9-dioxatricyclo[5.3.1.04,11]undecan-2-one with MolForge

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Launch Full Analysis

Related Compounds

Jatamanin F
CID 46211039
Jatamanin I
CID 46211042
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
Jatamanin G
CID 46211040
Jatamanin E
CID 46886739
Jatamanin H
CID 46886744
9-Hydroxysemperoside aglucone
CID 10398318
(1S,2S,3S,6R,7S,9S,12S)-1-hydroxy-12-methyl-5,8,10-trioxatetracyclo[5.4.1.02,6.03,9]dodecan-4-one
CID 101855970
6,7-Dihydroxy-4-(hydroxymethyl)-7-methyl-3,4,4a,5,6,7a-hexahydrocyclopenta[c]pyran-1-one
CID 10560655
(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 (1S,4R,5S,6S,7S,10S,11S)-5,7,10-trihydroxy-6-methyl-3,9-dioxatricyclo[5.3.1.04,11]undecan-2-one?
The IUPAC name of (1S,4R,5S,6S,7S,10S,11S)-5,7,10-trihydroxy-6-methyl-3,9-dioxatricyclo[5.3.1.04,11]undecan-2-one (CID 53260760) is (1S,4R,5S,6S,7S,10S,11S)-5,7,10-trihydroxy-6-methyl-3,9-dioxatricyclo[5.3.1.04,11]undecan-2-one.
What is the SMILES notation for (1S,4R,5S,6S,7S,10S,11S)-5,7,10-trihydroxy-6-methyl-3,9-dioxatricyclo[5.3.1.04,11]undecan-2-one?
The canonical SMILES for (1S,4R,5S,6S,7S,10S,11S)-5,7,10-trihydroxy-6-methyl-3,9-dioxatricyclo[5.3.1.04,11]undecan-2-one is C[C@H]1[C@H](O)[C@@H]2OC(=O)[C@H]3[C@@H]2[C@]1(O)CO[C@@H]3O.
What is the InChIKey of (1S,4R,5S,6S,7S,10S,11S)-5,7,10-trihydroxy-6-methyl-3,9-dioxatricyclo[5.3.1.04,11]undecan-2-one?
The InChIKey is FFXUKJKVADHZEA-ODEJUTPZSA-N. The full InChI is InChI=1S/C10H14O6/c1-3-6(11)7-5-4(9(13)16-7)8(12)15-2-10(3,5)14/h3-8,11-12,14H,2H2,1H3/t3-,4-,5-,6-,7+,8-,10-/m0/s1.
What are the key properties of (1S,4R,5S,6S,7S,10S,11S)-5,7,10-trihydroxy-6-methyl-3,9-dioxatricyclo[5.3.1.04,11]undecan-2-one?
(1S,4R,5S,6S,7S,10S,11S)-5,7,10-trihydroxy-6-methyl-3,9-dioxatricyclo[5.3.1.04,11]undecan-2-one has a molecular weight of 230.22 g/mol, XLogP of -1.77, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5S,6S,7S,10S,11S)-5,7,10-trihydroxy-6-methyl-3,9-dioxatricyclo[5.3.1.04,11]undecan-2-one is sourced from PubChem (CID 53260760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).