(5-bromo-2-methoxyphenyl)-spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octa-1(6),2,4-triene]-3'-ylmethanol

C18H17BrO4 — CID 134498603

IUPAC(5-bromo-2-methoxyphenyl)-spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octa-1(6),2,4-triene]-3'-ylmethanol
SMILESCOc1ccc(Br)cc1C(O)c1ccc2c(c1)CC21OCCO1
InChIInChI=1S/C18H17BrO4/c1-21-16-5-3-13(19)9-14(16)17(20)11-2-4-15-12(8-11)10-18(15)22-6-7-23-18/h2-5,8-9,17,20H,6-7,10H2,1H3
InChIKeyNCCCBIPNSZIUHT-UHFFFAOYSA-N
MW377.23 g/mol
LogP3.30
Rot. Bonds3

About (5-bromo-2-methoxyphenyl)-spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octa-1(6),2,4-triene]-3'-ylmethanol

(5-bromo-2-methoxyphenyl)-spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octa-1(6),2,4-triene]-3'-ylmethanol (PubChem CID 134498603) has the molecular formula C18H17BrO4 and a molecular weight of 377.23 g/mol. Its IUPAC name is (5-bromo-2-methoxyphenyl)-spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octa-1(6),2,4-triene]-3'-ylmethanol.

Molecular Properties

Compound Name(5-bromo-2-methoxyphenyl)-spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octa-1(6),2,4-triene]-3'-ylmethanol
PubChem CID134498603
Molecular FormulaC18H17BrO4
Molecular Weight377.23 g/mol
Exact Mass376.03
IUPAC Name(5-bromo-2-methoxyphenyl)-spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octa-1(6),2,4-triene]-3'-ylmethanol
SMILESCOc1ccc(Br)cc1C(O)c1ccc2c(c1)CC21OCCO1
InChIInChI=1S/C18H17BrO4/c1-21-16-5-3-13(19)9-14(16)17(20)11-2-4-15-12(8-11)10-18(15)22-6-7-23-18/h2-5,8-9,17,20H,6-7,10H2,1H3
InChIKeyNCCCBIPNSZIUHT-UHFFFAOYSA-N
XLogP3.30
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.23
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (5-bromo-2-methoxyphenyl)-spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octa-1(6),2,4-triene]-3'-ylmethanol with MolForge

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Related Compounds

(5-bromo-2-methoxyphenyl)-(3-chloro-4-iodophenyl)methanol
CID 103210037
(5-bromo-2-methoxyphenyl)-pyrimidin-5-ylmethanol
CID 63893821
(5-bromo-2-methylphenyl)-(3-fluoro-4-methoxyphenyl)methanol
CID 65307087
(3-bromo-4-methoxyphenyl)-(2,4-dibromophenyl)methanol
CID 107955289
(3-bromo-4-methoxyphenyl)-(4-bromo-2-methoxyphenyl)methanol
CID 115369701
(5-bromo-2-chlorophenyl)-(3-bromo-4-methoxyphenyl)methanol
CID 61100484
(5-bromo-2-chlorophenyl)-(4-methoxy-3-methylphenyl)methanol
CID 61082254
1-(5-bromo-2-methoxyphenyl)-2-chloropropan-1-ol
CID 116863652
(S)-(5-bromo-2-methoxyphenyl)-[4-[2-tri(propan-2-yl)silylethynyl]phenyl]methanol
CID 129406581
4-bromo-2-[(5-bromo-2-methoxyphenyl)-(4-bromophenyl)methyl]-1-methoxybenzene
CID 50999142
(5-bromo-2-methoxyphenyl)-(4-methoxy-2-methylphenyl)methanol
CID 65313436
(4-bromo-2-fluorophenyl)-(3-fluoro-4-methoxyphenyl)methanol
CID 61082273

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-methoxyphenyl)-spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octa-1(6),2,4-triene]-3'-ylmethanol?
The IUPAC name of (5-bromo-2-methoxyphenyl)-spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octa-1(6),2,4-triene]-3'-ylmethanol (CID 134498603) is (5-bromo-2-methoxyphenyl)-spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octa-1(6),2,4-triene]-3'-ylmethanol.
What is the SMILES notation for (5-bromo-2-methoxyphenyl)-spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octa-1(6),2,4-triene]-3'-ylmethanol?
The canonical SMILES for (5-bromo-2-methoxyphenyl)-spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octa-1(6),2,4-triene]-3'-ylmethanol is COc1ccc(Br)cc1C(O)c1ccc2c(c1)CC21OCCO1.
What is the InChIKey of (5-bromo-2-methoxyphenyl)-spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octa-1(6),2,4-triene]-3'-ylmethanol?
The InChIKey is NCCCBIPNSZIUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrO4/c1-21-16-5-3-13(19)9-14(16)17(20)11-2-4-15-12(8-11)10-18(15)22-6-7-23-18/h2-5,8-9,17,20H,6-7,10H2,1H3.
What are the key properties of (5-bromo-2-methoxyphenyl)-spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octa-1(6),2,4-triene]-3'-ylmethanol?
(5-bromo-2-methoxyphenyl)-spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octa-1(6),2,4-triene]-3'-ylmethanol has a molecular weight of 377.23 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-methoxyphenyl)-spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octa-1(6),2,4-triene]-3'-ylmethanol is sourced from PubChem (CID 134498603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).