(2R)-2-[(1S,2R,4R,5S)-4-methoxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-4-methyl-2H-furan-5-one

C10H12O5 — CID 101124631

IUPAC(2R)-2-[(1S,2R,4R,5S)-4-methoxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-4-methyl-2H-furan-5-one
SMILESCO[C@@H]1O[C@H]([C@H]2C=C(C)C(=O)O2)[C@@H]2O[C@H]12
InChIInChI=1S/C10H12O5/c1-4-3-5(13-9(4)11)6-7-8(14-7)10(12-2)15-6/h3,5-8,10H,1-2H3/t5-,6-,7+,8+,10-/m1/s1
InChIKeyXHMNCLBOUXRXAQ-OPJPCFLTSA-N
MW212.20 g/mol
LogP-0.00
Rot. Bonds2

About (2R)-2-[(1S,2R,4R,5S)-4-methoxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-4-methyl-2H-furan-5-one

(2R)-2-[(1S,2R,4R,5S)-4-methoxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-4-methyl-2H-furan-5-one (PubChem CID 101124631) has the molecular formula C10H12O5 and a molecular weight of 212.20 g/mol. Its IUPAC name is (2R)-2-[(1S,2R,4R,5S)-4-methoxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-4-methyl-2H-furan-5-one.

Molecular Properties

Compound Name(2R)-2-[(1S,2R,4R,5S)-4-methoxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-4-methyl-2H-furan-5-one
PubChem CID101124631
Molecular FormulaC10H12O5
Molecular Weight212.20 g/mol
Exact Mass212.07
IUPAC Name(2R)-2-[(1S,2R,4R,5S)-4-methoxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-4-methyl-2H-furan-5-one
SMILESCO[C@@H]1O[C@H]([C@H]2C=C(C)C(=O)O2)[C@@H]2O[C@H]12
InChIInChI=1S/C10H12O5/c1-4-3-5(13-9(4)11)6-7-8(14-7)10(12-2)15-6/h3,5-8,10H,1-2H3/t5-,6-,7+,8+,10-/m1/s1
InChIKeyXHMNCLBOUXRXAQ-OPJPCFLTSA-N
XLogP-0.00
TPSA57.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 5-0.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (2R)-2-[(1S,2R,4R,5S)-4-methoxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-4-methyl-2H-furan-5-one with MolForge

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Related Compounds

[(1S,2R,3'S,5R)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,2'-3H-furan]-3'-yl] 2-methylbut-2-enoate
CID 162870098
[(1S,2R,3'S,5R)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,2'-3H-furan]-3'-yl] 3-methylbut-2-enoate
CID 162888151
[(1S,2R,3'S,4Z,5R)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,2'-3H-furan]-3'-yl] 3-methylbut-2-enoate
CID 162888152
[(1S,2R,3'S,4Z,5R)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,2'-3H-furan]-3'-yl] (Z)-2-methylbut-2-enoate
CID 163190884
4-Angeloyloxy-8,9-epoxy-7-(2,4-hexadiynylidene)-1,6-dioxaspiro[4.4]non-2-ene
CID 129685425
ethyl (E)-3-(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)prop-2-enoate
CID 134832551
2-[1-hydroxy-4-(oxan-2-yloxy)butyl]-4-methyl-2H-furan-5-one
CID 134856220
propan-2-yl (E)-2-methyl-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]prop-2-enoate
CID 134944873
methyl (Z)-3-[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]prop-2-enoate
CID 134969991
ethyl (E)-3-[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]prop-2-enoate
CID 135076150
ethyl (2Z)-2-[(3aR,6R,7aS)-6-methoxy-2,2-dimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ylidene]acetate
CID 139251391
ethyl (E)-3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]prop-2-enoate
CID 11484251

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(1S,2R,4R,5S)-4-methoxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-4-methyl-2H-furan-5-one?
The IUPAC name of (2R)-2-[(1S,2R,4R,5S)-4-methoxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-4-methyl-2H-furan-5-one (CID 101124631) is (2R)-2-[(1S,2R,4R,5S)-4-methoxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-4-methyl-2H-furan-5-one.
What is the SMILES notation for (2R)-2-[(1S,2R,4R,5S)-4-methoxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-4-methyl-2H-furan-5-one?
The canonical SMILES for (2R)-2-[(1S,2R,4R,5S)-4-methoxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-4-methyl-2H-furan-5-one is CO[C@@H]1O[C@H]([C@H]2C=C(C)C(=O)O2)[C@@H]2O[C@H]12.
What is the InChIKey of (2R)-2-[(1S,2R,4R,5S)-4-methoxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-4-methyl-2H-furan-5-one?
The InChIKey is XHMNCLBOUXRXAQ-OPJPCFLTSA-N. The full InChI is InChI=1S/C10H12O5/c1-4-3-5(13-9(4)11)6-7-8(14-7)10(12-2)15-6/h3,5-8,10H,1-2H3/t5-,6-,7+,8+,10-/m1/s1.
What are the key properties of (2R)-2-[(1S,2R,4R,5S)-4-methoxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-4-methyl-2H-furan-5-one?
(2R)-2-[(1S,2R,4R,5S)-4-methoxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-4-methyl-2H-furan-5-one has a molecular weight of 212.20 g/mol, XLogP of -0.00, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(1S,2R,4R,5S)-4-methoxy-3,6-dioxabicyclo[3.1.0]hexan-2-yl]-4-methyl-2H-furan-5-one is sourced from PubChem (CID 101124631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).