(1S,1aS,6aR)-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid

C24H27BO5 — CID 140789838

IUPAC(1S,1aS,6aR)-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
SMILESCC1(C)OB(c2cccc(COc3ccc4c(c3)C[C@H]3[C@H](C(=O)O)[C@@H]43)c2)OC1(C)C
InChIInChI=1S/C24H27BO5/c1-23(2)24(3,4)30-25(29-23)16-7-5-6-14(10-16)13-28-17-8-9-18-15(11-17)12-19-20(18)21(19)22(26)27/h5-11,19-21H,12-13H2,1-4H3,(H,26,27)/t19-,20+,21+/m1/s1
InChIKeyKVQQDOSHSDNEAZ-HKBOAZHASA-N
MW406.29 g/mol
LogP3.54
Rot. Bonds5

About (1S,1aS,6aR)-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid

(1S,1aS,6aR)-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid (PubChem CID 140789838) has the molecular formula C24H27BO5 and a molecular weight of 406.29 g/mol. Its IUPAC name is (1S,1aS,6aR)-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,1aS,6aR)-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
PubChem CID140789838
Molecular FormulaC24H27BO5
Molecular Weight406.29 g/mol
Exact Mass406.20
IUPAC Name(1S,1aS,6aR)-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
SMILESCC1(C)OB(c2cccc(COc3ccc4c(c3)C[C@H]3[C@H](C(=O)O)[C@@H]43)c2)OC1(C)C
InChIInChI=1S/C24H27BO5/c1-23(2)24(3,4)30-25(29-23)16-7-5-6-14(10-16)13-28-17-8-9-18-15(11-17)12-19-20(18)21(19)22(26)27/h5-11,19-21H,12-13H2,1-4H3,(H,26,27)/t19-,20+,21+/m1/s1
InChIKeyKVQQDOSHSDNEAZ-HKBOAZHASA-N
XLogP3.54
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.29
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
CID 162346139
[3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]carbamic acid
CID 123676254
2-[3-[(3-chlorophenoxy)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 56776727
4-[[3-[2,4-dimethyl-6-(3-methylsulfonylpropoxy)-3-pyridinyl]phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
CID 123237921
tert-butyl N-[3-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]carbamate
CID 59418728
2-[3-[(3,5-dichlorophenoxy)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 156594430
5-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-1a,2,3,7b-tetrahydro-1H-cyclopropa[a]naphthalene-1-carboxylic acid
CID 69205674
4,4,5,5-tetramethyl-2-[3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-1,3,2-dioxaborolane
CID 112741628
ethyl 2-[3-[4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]oxetan-3-yl]oxyacetate
CID 144733590
(1S,1aS,6aR)-4-hydroxy-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
CID 68501974
4,4,5,5-tetramethyl-2-(2-methyl-4-phenylmethoxyphenyl)-1,3,2-dioxaborolane
CID 83137097
4-[[3-(2-chloro-4-methoxy-6-methylphenyl)-2-methylphenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid
CID 59450530

Frequently Asked Questions

What is the IUPAC name of (1S,1aS,6aR)-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid?
The IUPAC name of (1S,1aS,6aR)-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid (CID 140789838) is (1S,1aS,6aR)-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid.
What is the SMILES notation for (1S,1aS,6aR)-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid?
The canonical SMILES for (1S,1aS,6aR)-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid is CC1(C)OB(c2cccc(COc3ccc4c(c3)C[C@H]3[C@H](C(=O)O)[C@@H]43)c2)OC1(C)C.
What is the InChIKey of (1S,1aS,6aR)-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid?
The InChIKey is KVQQDOSHSDNEAZ-HKBOAZHASA-N. The full InChI is InChI=1S/C24H27BO5/c1-23(2)24(3,4)30-25(29-23)16-7-5-6-14(10-16)13-28-17-8-9-18-15(11-17)12-19-20(18)21(19)22(26)27/h5-11,19-21H,12-13H2,1-4H3,(H,26,27)/t19-,20+,21+/m1/s1.
What are the key properties of (1S,1aS,6aR)-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid?
(1S,1aS,6aR)-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid has a molecular weight of 406.29 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,1aS,6aR)-4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carboxylic acid is sourced from PubChem (CID 140789838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).