(8S,9S)-8-ethenyl-9-(3-ethynylhex-5-ynyl)-9-methyl-1,4-dioxaspiro[4.4]nonane

C18H24O2 — CID 134841099

IUPAC(8S,9S)-8-ethenyl-9-(3-ethynylhex-5-ynyl)-9-methyl-1,4-dioxaspiro[4.4]nonane
SMILESC#CCC(C#C)CC[C@@]1(C)[C@H](C=C)CCC12OCCO2
InChIInChI=1S/C18H24O2/c1-5-8-15(6-2)9-11-17(4)16(7-3)10-12-18(17)19-13-14-20-18/h1-2,7,15-16H,3,8-14H2,4H3/t15?,16-,17+/m1/s1
InChIKeyLKAAKEKZMJHFPZ-FGJGXXMFSA-N
MW272.39 g/mol
LogP3.38
Rot. Bonds5

About (8S,9S)-8-ethenyl-9-(3-ethynylhex-5-ynyl)-9-methyl-1,4-dioxaspiro[4.4]nonane

(8S,9S)-8-ethenyl-9-(3-ethynylhex-5-ynyl)-9-methyl-1,4-dioxaspiro[4.4]nonane (PubChem CID 134841099) has the molecular formula C18H24O2 and a molecular weight of 272.39 g/mol. Its IUPAC name is (8S,9S)-8-ethenyl-9-(3-ethynylhex-5-ynyl)-9-methyl-1,4-dioxaspiro[4.4]nonane.

Molecular Properties

Compound Name(8S,9S)-8-ethenyl-9-(3-ethynylhex-5-ynyl)-9-methyl-1,4-dioxaspiro[4.4]nonane
PubChem CID134841099
Molecular FormulaC18H24O2
Molecular Weight272.39 g/mol
Exact Mass272.18
IUPAC Name(8S,9S)-8-ethenyl-9-(3-ethynylhex-5-ynyl)-9-methyl-1,4-dioxaspiro[4.4]nonane
SMILESC#CCC(C#C)CC[C@@]1(C)[C@H](C=C)CCC12OCCO2
InChIInChI=1S/C18H24O2/c1-5-8-15(6-2)9-11-17(4)16(7-3)10-12-18(17)19-13-14-20-18/h1-2,7,15-16H,3,8-14H2,4H3/t15?,16-,17+/m1/s1
InChIKeyLKAAKEKZMJHFPZ-FGJGXXMFSA-N
XLogP3.38
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8S,9S)-8-ethenyl-9-(3-ethynylhex-5-ynyl)-9-methyl-1,4-dioxaspiro[4.4]nonane?
The IUPAC name of (8S,9S)-8-ethenyl-9-(3-ethynylhex-5-ynyl)-9-methyl-1,4-dioxaspiro[4.4]nonane (CID 134841099) is (8S,9S)-8-ethenyl-9-(3-ethynylhex-5-ynyl)-9-methyl-1,4-dioxaspiro[4.4]nonane.
What is the SMILES notation for (8S,9S)-8-ethenyl-9-(3-ethynylhex-5-ynyl)-9-methyl-1,4-dioxaspiro[4.4]nonane?
The canonical SMILES for (8S,9S)-8-ethenyl-9-(3-ethynylhex-5-ynyl)-9-methyl-1,4-dioxaspiro[4.4]nonane is C#CCC(C#C)CC[C@@]1(C)[C@H](C=C)CCC12OCCO2.
What is the InChIKey of (8S,9S)-8-ethenyl-9-(3-ethynylhex-5-ynyl)-9-methyl-1,4-dioxaspiro[4.4]nonane?
The InChIKey is LKAAKEKZMJHFPZ-FGJGXXMFSA-N. The full InChI is InChI=1S/C18H24O2/c1-5-8-15(6-2)9-11-17(4)16(7-3)10-12-18(17)19-13-14-20-18/h1-2,7,15-16H,3,8-14H2,4H3/t15?,16-,17+/m1/s1.
What are the key properties of (8S,9S)-8-ethenyl-9-(3-ethynylhex-5-ynyl)-9-methyl-1,4-dioxaspiro[4.4]nonane?
(8S,9S)-8-ethenyl-9-(3-ethynylhex-5-ynyl)-9-methyl-1,4-dioxaspiro[4.4]nonane has a molecular weight of 272.39 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S)-8-ethenyl-9-(3-ethynylhex-5-ynyl)-9-methyl-1,4-dioxaspiro[4.4]nonane is sourced from PubChem (CID 134841099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).