(1S,5S,7R,9S,10R,11R)-9,10-dihydroxy-11-methyl-4-methylidene-3,6-dioxatricyclo[5.3.1.01,5]undecan-2-one

C11H14O5 — CID 10263098

IUPAC(1S,5S,7R,9S,10R,11R)-9,10-dihydroxy-11-methyl-4-methylidene-3,6-dioxatricyclo[5.3.1.01,5]undecan-2-one
SMILESC=C1OC(=O)[C@]23[C@@H]1O[C@H](C[C@H](O)[C@@H]2O)[C@@H]3C
InChIInChI=1S/C11H14O5/c1-4-7-3-6(12)8(13)11(4)9(16-7)5(2)15-10(11)14/h4,6-9,12-13H,2-3H2,1H3/t4-,6-,7+,8-,9+,11-/m0/s1
InChIKeyWEYVNBPVWCXGFX-CBSNFIQESA-N
MW226.23 g/mol
LogP-0.43
Rot. Bonds

About (1S,5S,7R,9S,10R,11R)-9,10-dihydroxy-11-methyl-4-methylidene-3,6-dioxatricyclo[5.3.1.01,5]undecan-2-one

(1S,5S,7R,9S,10R,11R)-9,10-dihydroxy-11-methyl-4-methylidene-3,6-dioxatricyclo[5.3.1.01,5]undecan-2-one (PubChem CID 10263098) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is (1S,5S,7R,9S,10R,11R)-9,10-dihydroxy-11-methyl-4-methylidene-3,6-dioxatricyclo[5.3.1.01,5]undecan-2-one.

Molecular Properties

Compound Name(1S,5S,7R,9S,10R,11R)-9,10-dihydroxy-11-methyl-4-methylidene-3,6-dioxatricyclo[5.3.1.01,5]undecan-2-one
PubChem CID10263098
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Name(1S,5S,7R,9S,10R,11R)-9,10-dihydroxy-11-methyl-4-methylidene-3,6-dioxatricyclo[5.3.1.01,5]undecan-2-one
SMILESC=C1OC(=O)[C@]23[C@@H]1O[C@H](C[C@H](O)[C@@H]2O)[C@@H]3C
InChIInChI=1S/C11H14O5/c1-4-7-3-6(12)8(13)11(4)9(16-7)5(2)15-10(11)14/h4,6-9,12-13H,2-3H2,1H3/t4-,6-,7+,8-,9+,11-/m0/s1
InChIKeyWEYVNBPVWCXGFX-CBSNFIQESA-N
XLogP-0.43
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 5-0.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,5S,7R,9S,10R,11R)-9,10-dihydroxy-11-methyl-4-methylidene-3,6-dioxatricyclo[5.3.1.01,5]undecan-2-one with MolForge

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Related Compounds

Massarilactone A
CID 10799243
Spiromassaritone
CID 11117682
Trichocladinol C
CID 44596941
Massarilactone acetonide
CID 139587692
(1R,5R,7R,10R,11S)-10-hydroxy-11-methyl-4-methylidene-3,6-dioxatricyclo[5.3.1.01,5]undecane-2,9-dione
CID 163033657
V214w
CID 139587007
Massarilactone E
CID 163033658
9,10-Dihydroxy-11-methyl-4-methylidene-3,6-dioxatricyclo[5.3.1.01,5]undecan-2-one
CID 73837028
10-Hydroxy-11-methyl-4-methylidene-3,6-dioxatricyclo[5.3.1.01,5]undecane-2,9-dione
CID 85405106
(9S,10R,11S)-9,10-dihydroxy-11-methyl-4-methylidene-3,6-dioxatricyclo[5.3.1.01,5]undecan-2-one
CID 24812600
(1S,5S,7S,9S,10R,11S)-4,9,10-trihydroxy-4,11-dimethyl-3,6-dioxatricyclo[5.3.1.01,5]undecan-2-one
CID 24812601
(1S,5S,7R,9S,10R,11S)-4,9,10-trihydroxy-4,11-dimethyl-3,6-dioxatricyclo[5.3.1.01,5]undecan-2-one
CID 16655573

Frequently Asked Questions

What is the IUPAC name of (1S,5S,7R,9S,10R,11R)-9,10-dihydroxy-11-methyl-4-methylidene-3,6-dioxatricyclo[5.3.1.01,5]undecan-2-one?
The IUPAC name of (1S,5S,7R,9S,10R,11R)-9,10-dihydroxy-11-methyl-4-methylidene-3,6-dioxatricyclo[5.3.1.01,5]undecan-2-one (CID 10263098) is (1S,5S,7R,9S,10R,11R)-9,10-dihydroxy-11-methyl-4-methylidene-3,6-dioxatricyclo[5.3.1.01,5]undecan-2-one.
What is the SMILES notation for (1S,5S,7R,9S,10R,11R)-9,10-dihydroxy-11-methyl-4-methylidene-3,6-dioxatricyclo[5.3.1.01,5]undecan-2-one?
The canonical SMILES for (1S,5S,7R,9S,10R,11R)-9,10-dihydroxy-11-methyl-4-methylidene-3,6-dioxatricyclo[5.3.1.01,5]undecan-2-one is C=C1OC(=O)[C@]23[C@@H]1O[C@H](C[C@H](O)[C@@H]2O)[C@@H]3C.
What is the InChIKey of (1S,5S,7R,9S,10R,11R)-9,10-dihydroxy-11-methyl-4-methylidene-3,6-dioxatricyclo[5.3.1.01,5]undecan-2-one?
The InChIKey is WEYVNBPVWCXGFX-CBSNFIQESA-N. The full InChI is InChI=1S/C11H14O5/c1-4-7-3-6(12)8(13)11(4)9(16-7)5(2)15-10(11)14/h4,6-9,12-13H,2-3H2,1H3/t4-,6-,7+,8-,9+,11-/m0/s1.
What are the key properties of (1S,5S,7R,9S,10R,11R)-9,10-dihydroxy-11-methyl-4-methylidene-3,6-dioxatricyclo[5.3.1.01,5]undecan-2-one?
(1S,5S,7R,9S,10R,11R)-9,10-dihydroxy-11-methyl-4-methylidene-3,6-dioxatricyclo[5.3.1.01,5]undecan-2-one has a molecular weight of 226.23 g/mol, XLogP of -0.43, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,7R,9S,10R,11R)-9,10-dihydroxy-11-methyl-4-methylidene-3,6-dioxatricyclo[5.3.1.01,5]undecan-2-one is sourced from PubChem (CID 10263098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).