[(5S,9S)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-dien-9-yl] 3-methylbutanoate

C18H18O4 — CID 163019296

IUPAC[(5S,9S)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-dien-9-yl] 3-methylbutanoate
SMILESCC#CC#CC=C1C=C[C@]2(OC=C[C@@H]2OC(=O)CC(C)C)O1
InChIInChI=1S/C18H18O4/c1-4-5-6-7-8-15-9-11-18(22-15)16(10-12-20-18)21-17(19)13-14(2)3/h8-12,14,16H,13H2,1-3H3/t16-,18-/m0/s1
InChIKeyUDLGECIJZAXBNN-WMZOPIPTSA-N
MW298.34 g/mol
LogP2.68
Rot. Bonds3

About [(5S,9S)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-dien-9-yl] 3-methylbutanoate

[(5S,9S)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-dien-9-yl] 3-methylbutanoate (PubChem CID 163019296) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is [(5S,9S)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-dien-9-yl] 3-methylbutanoate.

Molecular Properties

Compound Name[(5S,9S)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-dien-9-yl] 3-methylbutanoate
PubChem CID163019296
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Name[(5S,9S)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-dien-9-yl] 3-methylbutanoate
SMILESCC#CC#CC=C1C=C[C@]2(OC=C[C@@H]2OC(=O)CC(C)C)O1
InChIInChI=1S/C18H18O4/c1-4-5-6-7-8-15-9-11-18(22-15)16(10-12-20-18)21-17(19)13-14(2)3/h8-12,14,16H,13H2,1-3H3/t16-,18-/m0/s1
InChIKeyUDLGECIJZAXBNN-WMZOPIPTSA-N
XLogP2.68
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7E-Mycosinyl acetate
CID 5458646
[(2E,5S)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-dien-9-yl] acetate
CID 14167380
[(2Z,5S)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-dien-9-yl] acetate
CID 44575224
(2-Hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-dien-9-yl) acetate
CID 327392
[(3Z)-3-hexa-2,4-diynylidene-4,9-dioxaspiro[4.4]nona-1,7-dien-6-yl] acetate
CID 6375530
[(2E,5R,9R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-dien-9-yl] acetate
CID 92269932
[(2E,5S,9R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-dien-9-yl] acetate
CID 92269933
[(2Z,5R,9R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-dien-9-yl] acetate
CID 92973365
[(2Z,5S,9R)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-dien-9-yl] acetate
CID 92973366
[(2E,5S,9S)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-dien-9-yl] acetate
CID 162983960
[(2E,5R,9S)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-dien-9-yl] acetate
CID 162983961
[(2Z,5R,9S)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-dien-9-yl] acetate
CID 162983963

Frequently Asked Questions

What is the IUPAC name of [(5S,9S)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-dien-9-yl] 3-methylbutanoate?
The IUPAC name of [(5S,9S)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-dien-9-yl] 3-methylbutanoate (CID 163019296) is [(5S,9S)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-dien-9-yl] 3-methylbutanoate.
What is the SMILES notation for [(5S,9S)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-dien-9-yl] 3-methylbutanoate?
The canonical SMILES for [(5S,9S)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-dien-9-yl] 3-methylbutanoate is CC#CC#CC=C1C=C[C@]2(OC=C[C@@H]2OC(=O)CC(C)C)O1.
What is the InChIKey of [(5S,9S)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-dien-9-yl] 3-methylbutanoate?
The InChIKey is UDLGECIJZAXBNN-WMZOPIPTSA-N. The full InChI is InChI=1S/C18H18O4/c1-4-5-6-7-8-15-9-11-18(22-15)16(10-12-20-18)21-17(19)13-14(2)3/h8-12,14,16H,13H2,1-3H3/t16-,18-/m0/s1.
What are the key properties of [(5S,9S)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-dien-9-yl] 3-methylbutanoate?
[(5S,9S)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-dien-9-yl] 3-methylbutanoate has a molecular weight of 298.34 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,9S)-2-hexa-2,4-diynylidene-1,6-dioxaspiro[4.4]nona-3,7-dien-9-yl] 3-methylbutanoate is sourced from PubChem (CID 163019296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).