(1R,4S,5S)-4-methyl-1-[(E)-2-methylpent-2-enoyl]-3,6-dioxabicyclo[3.1.0]hexan-2-one

C11H14O4 — CID 11458480

IUPAC(1R,4S,5S)-4-methyl-1-[(E)-2-methylpent-2-enoyl]-3,6-dioxabicyclo[3.1.0]hexan-2-one
SMILESCC/C=C(\C)C(=O)[C@]12O[C@H]1[C@H](C)OC2=O
InChIInChI=1S/C11H14O4/c1-4-5-6(2)8(12)11-9(15-11)7(3)14-10(11)13/h5,7,9H,4H2,1-3H3/b6-5+/t7-,9-,11-/m0/s1
InChIKeyXTCOHKIKEVZUKZ-NPBRMPGDSA-N
MW210.23 g/mol
LogP0.99
Rot. Bonds3

About (1R,4S,5S)-4-methyl-1-[(E)-2-methylpent-2-enoyl]-3,6-dioxabicyclo[3.1.0]hexan-2-one

(1R,4S,5S)-4-methyl-1-[(E)-2-methylpent-2-enoyl]-3,6-dioxabicyclo[3.1.0]hexan-2-one (PubChem CID 11458480) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is (1R,4S,5S)-4-methyl-1-[(E)-2-methylpent-2-enoyl]-3,6-dioxabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name(1R,4S,5S)-4-methyl-1-[(E)-2-methylpent-2-enoyl]-3,6-dioxabicyclo[3.1.0]hexan-2-one
PubChem CID11458480
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Name(1R,4S,5S)-4-methyl-1-[(E)-2-methylpent-2-enoyl]-3,6-dioxabicyclo[3.1.0]hexan-2-one
SMILESCC/C=C(\C)C(=O)[C@]12O[C@H]1[C@H](C)OC2=O
InChIInChI=1S/C11H14O4/c1-4-5-6(2)8(12)11-9(15-11)7(3)14-10(11)13/h5,7,9H,4H2,1-3H3/b6-5+/t7-,9-,11-/m0/s1
InChIKeyXTCOHKIKEVZUKZ-NPBRMPGDSA-N
XLogP0.99
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(1S,4Z,7E,10R,11S)-5,9,9-trimethyl-12,14-dioxatricyclo[8.2.2.01,11]tetradeca-4,7-diene-6,13-dione
CID 134139911
methyl (2E,3E,5E,9E)-2-ethylidene-4,10-dimethyl-11-[(1R,4S,5S)-4-methyl-2-oxo-3,6-dioxabicyclo[3.1.0]hexan-1-yl]-11-oxoundeca-3,5,9-trienoate
CID 11326298
(1S,4R,7Z,10Z,13S,14S)-7,11-dimethyl-4-prop-1-en-2-yl-15,17-dioxatricyclo[11.2.2.01,14]heptadeca-7,10-diene-6,9,16-trione
CID 46201630
tert-butyl (2E,3E,5E,9E)-2-ethylidene-4,10-dimethyl-11-[(1R,4S,5S)-4-methyl-2-oxo-3,6-dioxabicyclo[3.1.0]hexan-1-yl]-11-oxoundeca-3,5,9-trienoate
CID 57935209
(1R,4S,5S)-1-[(2E,6E,8E,10E)-10-tert-butyl-2,8-dimethyldodeca-2,6,8,10-tetraenoyl]-4-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-one
CID 88872181
(1R,4S,5S)-1-(10-tert-butyl-2,8-dimethyldodeca-2,6,8,10-tetraenoyl)-4-methyl-3,6-dioxabicyclo[3.1.0]hexan-2-one
CID 123342696
methyl (2E,3E,5E,9E)-2-ethylidene-4,10-dimethyl-11-[(1S,4S,5R)-4-methyl-2-oxo-3,6-dioxabicyclo[3.1.0]hexan-1-yl]-11-oxoundeca-3,5,9-trienoate
CID 10970787
(1R,4S,7Z,10Z,13R,14R)-7,11-dimethyl-4-prop-1-en-2-yl-15,17-dioxatricyclo[11.2.2.01,14]heptadeca-7,10-diene-6,9,16-trione
CID 14446279
7,11-Dimethyl-4-prop-1-en-2-yl-15,17-dioxatricyclo[11.2.2.01,14]heptadeca-7,10-diene-6,9,16-trione
CID 72731470

Frequently Asked Questions

What is the IUPAC name of (1R,4S,5S)-4-methyl-1-[(E)-2-methylpent-2-enoyl]-3,6-dioxabicyclo[3.1.0]hexan-2-one?
The IUPAC name of (1R,4S,5S)-4-methyl-1-[(E)-2-methylpent-2-enoyl]-3,6-dioxabicyclo[3.1.0]hexan-2-one (CID 11458480) is (1R,4S,5S)-4-methyl-1-[(E)-2-methylpent-2-enoyl]-3,6-dioxabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for (1R,4S,5S)-4-methyl-1-[(E)-2-methylpent-2-enoyl]-3,6-dioxabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for (1R,4S,5S)-4-methyl-1-[(E)-2-methylpent-2-enoyl]-3,6-dioxabicyclo[3.1.0]hexan-2-one is CC/C=C(\C)C(=O)[C@]12O[C@H]1[C@H](C)OC2=O.
What is the InChIKey of (1R,4S,5S)-4-methyl-1-[(E)-2-methylpent-2-enoyl]-3,6-dioxabicyclo[3.1.0]hexan-2-one?
The InChIKey is XTCOHKIKEVZUKZ-NPBRMPGDSA-N. The full InChI is InChI=1S/C11H14O4/c1-4-5-6(2)8(12)11-9(15-11)7(3)14-10(11)13/h5,7,9H,4H2,1-3H3/b6-5+/t7-,9-,11-/m0/s1.
What are the key properties of (1R,4S,5S)-4-methyl-1-[(E)-2-methylpent-2-enoyl]-3,6-dioxabicyclo[3.1.0]hexan-2-one?
(1R,4S,5S)-4-methyl-1-[(E)-2-methylpent-2-enoyl]-3,6-dioxabicyclo[3.1.0]hexan-2-one has a molecular weight of 210.23 g/mol, XLogP of 0.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5S)-4-methyl-1-[(E)-2-methylpent-2-enoyl]-3,6-dioxabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 11458480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).