(2S)-2-[(2S,3S,3aS,6aR)-4-ethynyl-3-methyl-3,3a,6,6a-tetrahydro-2H-cyclopenta[b]furan-2-yl]-4-methyl-2H-furan-5-one

C15H16O3 — CID 134955380

IUPAC(2S)-2-[(2S,3S,3aS,6aR)-4-ethynyl-3-methyl-3,3a,6,6a-tetrahydro-2H-cyclopenta[b]furan-2-yl]-4-methyl-2H-furan-5-one
SMILESC#CC1=CC[C@H]2O[C@H]([C@@H]3C=C(C)C(=O)O3)[C@@H](C)[C@@H]12
InChIInChI=1S/C15H16O3/c1-4-10-5-6-11-13(10)9(3)14(17-11)12-7-8(2)15(16)18-12/h1,5,7,9,11-14H,6H2,2-3H3/t9-,11+,12-,13-,14-/m0/s1
InChIKeyRHIVRWPDJWCRMN-SWTDPAGASA-N
MW244.29 g/mol
LogP1.84
Rot. Bonds1

About (2S)-2-[(2S,3S,3aS,6aR)-4-ethynyl-3-methyl-3,3a,6,6a-tetrahydro-2H-cyclopenta[b]furan-2-yl]-4-methyl-2H-furan-5-one

(2S)-2-[(2S,3S,3aS,6aR)-4-ethynyl-3-methyl-3,3a,6,6a-tetrahydro-2H-cyclopenta[b]furan-2-yl]-4-methyl-2H-furan-5-one (PubChem CID 134955380) has the molecular formula C15H16O3 and a molecular weight of 244.29 g/mol. Its IUPAC name is (2S)-2-[(2S,3S,3aS,6aR)-4-ethynyl-3-methyl-3,3a,6,6a-tetrahydro-2H-cyclopenta[b]furan-2-yl]-4-methyl-2H-furan-5-one.

Molecular Properties

Compound Name(2S)-2-[(2S,3S,3aS,6aR)-4-ethynyl-3-methyl-3,3a,6,6a-tetrahydro-2H-cyclopenta[b]furan-2-yl]-4-methyl-2H-furan-5-one
PubChem CID134955380
Molecular FormulaC15H16O3
Molecular Weight244.29 g/mol
Exact Mass244.11
IUPAC Name(2S)-2-[(2S,3S,3aS,6aR)-4-ethynyl-3-methyl-3,3a,6,6a-tetrahydro-2H-cyclopenta[b]furan-2-yl]-4-methyl-2H-furan-5-one
SMILESC#CC1=CC[C@H]2O[C@H]([C@@H]3C=C(C)C(=O)O3)[C@@H](C)[C@@H]12
InChIInChI=1S/C15H16O3/c1-4-10-5-6-11-13(10)9(3)14(17-11)12-7-8(2)15(16)18-12/h1,5,7,9,11-14H,6H2,2-3H3/t9-,11+,12-,13-,14-/m0/s1
InChIKeyRHIVRWPDJWCRMN-SWTDPAGASA-N
XLogP1.84
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2S)-2-[(2S,3S,3aS,6aR)-4-ethynyl-3-methyl-3,3a,6,6a-tetrahydro-2H-cyclopenta[b]furan-2-yl]-4-methyl-2H-furan-5-one with MolForge

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Launch Full Analysis

Related Compounds

(2R)-4-methyl-2-[(1R,2S,3R,4R,6S)-3-methyl-5-oxa-10-azatricyclo[8.3.0.02,6]tridecan-4-yl]-2H-furan-5-one
CID 101456830
(2R)-4-methyl-2-[(2S,3R,4R,6S)-3-methyl-11-[(2R,4R)-4-methyl-5-oxooxolan-2-yl]-5-oxa-10-azatricyclo[8.3.0.02,6]trideca-1(13),11-dien-4-yl]-2H-furan-5-one
CID 101456826
(1R,2S,5S,6S,12S,15R)-5,14-dimethyl-3,11-dioxatetracyclo[7.5.1.02,6.012,15]pentadeca-8,13-diene-4,10-dione
CID 163038260
5,14-dimethyl-3,11-dioxatetracyclo[7.5.1.02,6.012,15]pentadeca-8,13-diene-4,10-dione
CID 163038259
(2R)-4-methyl-2-[(2R)-oxolan-2-yl]-2H-furan-5-one
CID 134856242
2-hydroxy-4-methyl-2H-furan-5-one
CID 5279300
(3S,3aR,7aS)-3,6-dimethyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one
CID 10511262
3-ethynyl-2-methylcyclopent-3-en-1-one
CID 89446314
(3S,3aS,6Z,10E,11aS)-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 102025722
(3R,3aS,6E,10E,11aS)-3,6,10-trimethyl-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-one
CID 14164874
1,12-dihydroxy-9,9,18-trimethyl-19-(4-methyl-5-oxo-2H-furan-2-yl)-4,8,20-trioxahexacyclo[11.10.0.03,7.03,10.014,21.017,21]tricos-14-ene-5,22-dione
CID 163136114
[(3aS,4S,5S,6S,7S,10Z,11aS)-5-acetyloxy-6-hydroxy-6,7,10-trimethyl-3-methylidene-2,9-dioxo-4,5,7,11a-tetrahydro-3aH-furo[2,3-e]oxecin-4-yl] 2-methylprop-2-enoate
CID 163079294

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2S,3S,3aS,6aR)-4-ethynyl-3-methyl-3,3a,6,6a-tetrahydro-2H-cyclopenta[b]furan-2-yl]-4-methyl-2H-furan-5-one?
The IUPAC name of (2S)-2-[(2S,3S,3aS,6aR)-4-ethynyl-3-methyl-3,3a,6,6a-tetrahydro-2H-cyclopenta[b]furan-2-yl]-4-methyl-2H-furan-5-one (CID 134955380) is (2S)-2-[(2S,3S,3aS,6aR)-4-ethynyl-3-methyl-3,3a,6,6a-tetrahydro-2H-cyclopenta[b]furan-2-yl]-4-methyl-2H-furan-5-one.
What is the SMILES notation for (2S)-2-[(2S,3S,3aS,6aR)-4-ethynyl-3-methyl-3,3a,6,6a-tetrahydro-2H-cyclopenta[b]furan-2-yl]-4-methyl-2H-furan-5-one?
The canonical SMILES for (2S)-2-[(2S,3S,3aS,6aR)-4-ethynyl-3-methyl-3,3a,6,6a-tetrahydro-2H-cyclopenta[b]furan-2-yl]-4-methyl-2H-furan-5-one is C#CC1=CC[C@H]2O[C@H]([C@@H]3C=C(C)C(=O)O3)[C@@H](C)[C@@H]12.
What is the InChIKey of (2S)-2-[(2S,3S,3aS,6aR)-4-ethynyl-3-methyl-3,3a,6,6a-tetrahydro-2H-cyclopenta[b]furan-2-yl]-4-methyl-2H-furan-5-one?
The InChIKey is RHIVRWPDJWCRMN-SWTDPAGASA-N. The full InChI is InChI=1S/C15H16O3/c1-4-10-5-6-11-13(10)9(3)14(17-11)12-7-8(2)15(16)18-12/h1,5,7,9,11-14H,6H2,2-3H3/t9-,11+,12-,13-,14-/m0/s1.
What are the key properties of (2S)-2-[(2S,3S,3aS,6aR)-4-ethynyl-3-methyl-3,3a,6,6a-tetrahydro-2H-cyclopenta[b]furan-2-yl]-4-methyl-2H-furan-5-one?
(2S)-2-[(2S,3S,3aS,6aR)-4-ethynyl-3-methyl-3,3a,6,6a-tetrahydro-2H-cyclopenta[b]furan-2-yl]-4-methyl-2H-furan-5-one has a molecular weight of 244.29 g/mol, XLogP of 1.84, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2S,3S,3aS,6aR)-4-ethynyl-3-methyl-3,3a,6,6a-tetrahydro-2H-cyclopenta[b]furan-2-yl]-4-methyl-2H-furan-5-one is sourced from PubChem (CID 134955380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).