[(2R,3S,6R,8R,9S)-8-but-2-ynyl-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methanol

C16H26O3 — CID 11391479

IUPAC[(2R,3S,6R,8R,9S)-8-but-2-ynyl-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methanol
SMILESCC#CC[C@H]1O[C@]2(CC[C@H](C)[C@H](CO)O2)CC[C@@H]1C
InChIInChI=1S/C16H26O3/c1-4-5-6-14-12(2)7-9-16(18-14)10-8-13(3)15(11-17)19-16/h12-15,17H,6-11H2,1-3H3/t12-,13-,14+,15-,16+/m0/s1
InChIKeyDAGSZXLCQWAVCB-ARKGTOAJSA-N
MW266.38 g/mol
LogP2.72
Rot. Bonds2

About [(2R,3S,6R,8R,9S)-8-but-2-ynyl-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methanol

[(2R,3S,6R,8R,9S)-8-but-2-ynyl-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methanol (PubChem CID 11391479) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is [(2R,3S,6R,8R,9S)-8-but-2-ynyl-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methanol.

Molecular Properties

Compound Name[(2R,3S,6R,8R,9S)-8-but-2-ynyl-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methanol
PubChem CID11391479
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Name[(2R,3S,6R,8R,9S)-8-but-2-ynyl-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methanol
SMILESCC#CC[C@H]1O[C@]2(CC[C@H](C)[C@H](CO)O2)CC[C@@H]1C
InChIInChI=1S/C16H26O3/c1-4-5-6-14-12(2)7-9-16(18-14)10-8-13(3)15(11-17)19-16/h12-15,17H,6-11H2,1-3H3/t12-,13-,14+,15-,16+/m0/s1
InChIKeyDAGSZXLCQWAVCB-ARKGTOAJSA-N
XLogP2.72
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,6R,8R,9S)-8-but-2-ynyl-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methanol?
The IUPAC name of [(2R,3S,6R,8R,9S)-8-but-2-ynyl-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methanol (CID 11391479) is [(2R,3S,6R,8R,9S)-8-but-2-ynyl-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methanol.
What is the SMILES notation for [(2R,3S,6R,8R,9S)-8-but-2-ynyl-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methanol?
The canonical SMILES for [(2R,3S,6R,8R,9S)-8-but-2-ynyl-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methanol is CC#CC[C@H]1O[C@]2(CC[C@H](C)[C@H](CO)O2)CC[C@@H]1C.
What is the InChIKey of [(2R,3S,6R,8R,9S)-8-but-2-ynyl-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methanol?
The InChIKey is DAGSZXLCQWAVCB-ARKGTOAJSA-N. The full InChI is InChI=1S/C16H26O3/c1-4-5-6-14-12(2)7-9-16(18-14)10-8-13(3)15(11-17)19-16/h12-15,17H,6-11H2,1-3H3/t12-,13-,14+,15-,16+/m0/s1.
What are the key properties of [(2R,3S,6R,8R,9S)-8-but-2-ynyl-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methanol?
[(2R,3S,6R,8R,9S)-8-but-2-ynyl-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methanol has a molecular weight of 266.38 g/mol, XLogP of 2.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,6R,8R,9S)-8-but-2-ynyl-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methanol is sourced from PubChem (CID 11391479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).