[(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

C18H16O5 — CID 162870098

IUPAC[(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
SMILESCC#CC#CC=C1O[C@@]2(OC=C[C@@H]2OC(=O)C(C)=CC)[C@H]2O[C@@H]12
InChIInChI=1S/C18H16O5/c1-4-6-7-8-9-13-15-16(22-15)18(23-13)14(10-11-20-18)21-17(19)12(3)5-2/h5,9-11,14-16H,1-3H3/t14-,15-,16-,18+/m0/s1
InChIKeyBYKZKOLIFQQDKB-NBOOPKSLSA-N
MW312.32 g/mol
LogP1.81
Rot. Bonds2

About [(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

[(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 (PubChem CID 162870098) has the molecular formula C18H16O5 and a molecular weight of 312.32 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID162870098
Molecular FormulaC18H16O5
Molecular Weight312.32 g/mol
Exact Mass312.10
IUPAC Name[(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
SMILESCC#CC#CC=C1O[C@@]2(OC=C[C@@H]2OC(=O)C(C)=CC)[C@H]2O[C@@H]12
InChIInChI=1S/C18H16O5/c1-4-6-7-8-9-13-15-16(22-15)18(23-13)14(10-11-20-18)21-17(19)12(3)5-2/h5,9-11,14-16H,1-3H3/t14-,15-,16-,18+/m0/s1
InChIKeyBYKZKOLIFQQDKB-NBOOPKSLSA-N
XLogP1.81
TPSA57.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(1S,2S,3'S,5R)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,2'-3H-furan]-3'-yl] 3-methylbutanoate
CID 162865863
[(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,2S,3'S,4Z,5R)-4-hexa-2,4-diynylidenespiro[3,6-dioxabicyclo[3.1.0]hexane-2,2'-3H-furan]-3'-yl] 3-methylbutanoate
CID 163186323
[(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
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
[(2S,3S)-6-oxo-2-[2-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate
CID 11198530
(E)-3-[(4R,5R)-5-[(2R)-3-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-2-methoxypropyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-2-enal
CID 52916564
(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
ethyl (E)-3-[(4R,5R)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-prop-2-ynoxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 101144803
[(2R,3S)-6-oxo-2-[2-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]ethyl]-2,3-dihydropyran-3-yl] (E)-2-methylbut-2-enoate
CID 102074059

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC#CC#CC=C1O[C@@]2(OC=C[C@@H]2OC(=O)C(C)=CC)[C@H]2O[C@@H]12.
What is the InChIKey of [(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?
The InChIKey is BYKZKOLIFQQDKB-NBOOPKSLSA-N. The full InChI is InChI=1S/C18H16O5/c1-4-6-7-8-9-13-15-16(22-15)18(23-13)14(10-11-20-18)21-17(19)12(3)5-2/h5,9-11,14-16H,1-3H3/t14-,15-,16-,18+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 312.32 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 162870098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).