(2S,3S,8R)-8-ethynyl-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-ol

C15H22O3 — CID 11991157

IUPAC(2S,3S,8R)-8-ethynyl-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-ol
SMILESC#C[C@@]1(O)C(C)=CC2(CC1(C)C)O[C@@H](C)[C@H](C)O2
InChIInChI=1S/C15H22O3/c1-7-15(16)10(2)8-14(9-13(15,5)6)17-11(3)12(4)18-14/h1,8,11-12,16H,9H2,2-6H3/t11-,12-,15+/m0/s1
InChIKeyFMMGDRNWGTYKHD-SLEUVZQESA-N
MW250.34 g/mol
LogP2.25
Rot. Bonds

About (2S,3S,8R)-8-ethynyl-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-ol

(2S,3S,8R)-8-ethynyl-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-ol (PubChem CID 11991157) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (2S,3S,8R)-8-ethynyl-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-ol.

Molecular Properties

Compound Name(2S,3S,8R)-8-ethynyl-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-ol
PubChem CID11991157
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(2S,3S,8R)-8-ethynyl-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-ol
SMILESC#C[C@@]1(O)C(C)=CC2(CC1(C)C)O[C@@H](C)[C@H](C)O2
InChIInChI=1S/C15H22O3/c1-7-15(16)10(2)8-14(9-13(15,5)6)17-11(3)12(4)18-14/h1,8,11-12,16H,9H2,2-6H3/t11-,12-,15+/m0/s1
InChIKeyFMMGDRNWGTYKHD-SLEUVZQESA-N
XLogP2.25
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (2S,3S,8R)-8-ethynyl-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-ol?
The IUPAC name of (2S,3S,8R)-8-ethynyl-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-ol (CID 11991157) is (2S,3S,8R)-8-ethynyl-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-ol.
What is the SMILES notation for (2S,3S,8R)-8-ethynyl-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-ol?
The canonical SMILES for (2S,3S,8R)-8-ethynyl-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-ol is C#C[C@@]1(O)C(C)=CC2(CC1(C)C)O[C@@H](C)[C@H](C)O2.
What is the InChIKey of (2S,3S,8R)-8-ethynyl-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-ol?
The InChIKey is FMMGDRNWGTYKHD-SLEUVZQESA-N. The full InChI is InChI=1S/C15H22O3/c1-7-15(16)10(2)8-14(9-13(15,5)6)17-11(3)12(4)18-14/h1,8,11-12,16H,9H2,2-6H3/t11-,12-,15+/m0/s1.
What are the key properties of (2S,3S,8R)-8-ethynyl-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-ol?
(2S,3S,8R)-8-ethynyl-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-ol has a molecular weight of 250.34 g/mol, XLogP of 2.25, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,8R)-8-ethynyl-2,3,7,9,9-pentamethyl-1,4-dioxaspiro[4.5]dec-6-en-8-ol is sourced from PubChem (CID 11991157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).