(4S,5S)-6-bromo-2,2-dimethyl-4-[3-(2-methylprop-2-enoxy)prop-1-ynyl]-1,3-dioxaspiro[4.6]undec-6-ene

C18H25BrO3 — CID 135030626

IUPAC(4S,5S)-6-bromo-2,2-dimethyl-4-[3-(2-methylprop-2-enoxy)prop-1-ynyl]-1,3-dioxaspiro[4.6]undec-6-ene
SMILESC=C(C)COCC#C[C@@H]1OC(C)(C)O[C@@]12CCCCC=C2Br
InChIInChI=1S/C18H25BrO3/c1-14(2)13-20-12-8-10-16-18(22-17(3,4)21-16)11-7-5-6-9-15(18)19/h9,16H,1,5-7,11-13H2,2-4H3/t16-,18+/m0/s1
InChIKeyURNDECUMJKTHGQ-FUHWJXTLSA-N
MW369.30 g/mol
LogP4.33
Rot. Bonds3

About (4S,5S)-6-bromo-2,2-dimethyl-4-[3-(2-methylprop-2-enoxy)prop-1-ynyl]-1,3-dioxaspiro[4.6]undec-6-ene

(4S,5S)-6-bromo-2,2-dimethyl-4-[3-(2-methylprop-2-enoxy)prop-1-ynyl]-1,3-dioxaspiro[4.6]undec-6-ene (PubChem CID 135030626) has the molecular formula C18H25BrO3 and a molecular weight of 369.30 g/mol. Its IUPAC name is (4S,5S)-6-bromo-2,2-dimethyl-4-[3-(2-methylprop-2-enoxy)prop-1-ynyl]-1,3-dioxaspiro[4.6]undec-6-ene.

Molecular Properties

Compound Name(4S,5S)-6-bromo-2,2-dimethyl-4-[3-(2-methylprop-2-enoxy)prop-1-ynyl]-1,3-dioxaspiro[4.6]undec-6-ene
PubChem CID135030626
Molecular FormulaC18H25BrO3
Molecular Weight369.30 g/mol
Exact Mass368.10
IUPAC Name(4S,5S)-6-bromo-2,2-dimethyl-4-[3-(2-methylprop-2-enoxy)prop-1-ynyl]-1,3-dioxaspiro[4.6]undec-6-ene
SMILESC=C(C)COCC#C[C@@H]1OC(C)(C)O[C@@]12CCCCC=C2Br
InChIInChI=1S/C18H25BrO3/c1-14(2)13-20-12-8-10-16-18(22-17(3,4)21-16)11-7-5-6-9-15(18)19/h9,16H,1,5-7,11-13H2,2-4H3/t16-,18+/m0/s1
InChIKeyURNDECUMJKTHGQ-FUHWJXTLSA-N
XLogP4.33
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.30
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (4S,5S)-6-bromo-2,2-dimethyl-4-[3-(2-methylprop-2-enoxy)prop-1-ynyl]-1,3-dioxaspiro[4.6]undec-6-ene?
The IUPAC name of (4S,5S)-6-bromo-2,2-dimethyl-4-[3-(2-methylprop-2-enoxy)prop-1-ynyl]-1,3-dioxaspiro[4.6]undec-6-ene (CID 135030626) is (4S,5S)-6-bromo-2,2-dimethyl-4-[3-(2-methylprop-2-enoxy)prop-1-ynyl]-1,3-dioxaspiro[4.6]undec-6-ene.
What is the SMILES notation for (4S,5S)-6-bromo-2,2-dimethyl-4-[3-(2-methylprop-2-enoxy)prop-1-ynyl]-1,3-dioxaspiro[4.6]undec-6-ene?
The canonical SMILES for (4S,5S)-6-bromo-2,2-dimethyl-4-[3-(2-methylprop-2-enoxy)prop-1-ynyl]-1,3-dioxaspiro[4.6]undec-6-ene is C=C(C)COCC#C[C@@H]1OC(C)(C)O[C@@]12CCCCC=C2Br.
What is the InChIKey of (4S,5S)-6-bromo-2,2-dimethyl-4-[3-(2-methylprop-2-enoxy)prop-1-ynyl]-1,3-dioxaspiro[4.6]undec-6-ene?
The InChIKey is URNDECUMJKTHGQ-FUHWJXTLSA-N. The full InChI is InChI=1S/C18H25BrO3/c1-14(2)13-20-12-8-10-16-18(22-17(3,4)21-16)11-7-5-6-9-15(18)19/h9,16H,1,5-7,11-13H2,2-4H3/t16-,18+/m0/s1.
What are the key properties of (4S,5S)-6-bromo-2,2-dimethyl-4-[3-(2-methylprop-2-enoxy)prop-1-ynyl]-1,3-dioxaspiro[4.6]undec-6-ene?
(4S,5S)-6-bromo-2,2-dimethyl-4-[3-(2-methylprop-2-enoxy)prop-1-ynyl]-1,3-dioxaspiro[4.6]undec-6-ene has a molecular weight of 369.30 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-6-bromo-2,2-dimethyl-4-[3-(2-methylprop-2-enoxy)prop-1-ynyl]-1,3-dioxaspiro[4.6]undec-6-ene is sourced from PubChem (CID 135030626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).