2-methoxy-3-[(1S,2R,6S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]benzoic acid

C18H23BO5 — CID 138111128

IUPAC2-methoxy-3-[(1S,2R,6S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]benzoic acid
SMILESCOc1c(B2O[C@H]3C[C@@H]4C[C@@H](C4(C)C)[C@@]3(C)O2)cccc1C(=O)O
InChIInChI=1S/C18H23BO5/c1-17(2)10-8-13(17)18(3)14(9-10)23-19(24-18)12-7-5-6-11(16(20)21)15(12)22-4/h5-7,10,13-14H,8-9H2,1-4H3,(H,20,21)/t10-,13-,14-,18+/m0/s1
InChIKeyFKIKOMSSIGWQQZ-CQDXQUMASA-N
MW330.19 g/mol
LogP2.33
Rot. Bonds3

About 2-methoxy-3-[(1S,2R,6S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]benzoic acid

2-methoxy-3-[(1S,2R,6S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]benzoic acid (PubChem CID 138111128) has the molecular formula C18H23BO5 and a molecular weight of 330.19 g/mol. Its IUPAC name is 2-methoxy-3-[(1S,2R,6S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]benzoic acid.

Molecular Properties

Compound Name2-methoxy-3-[(1S,2R,6S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]benzoic acid
PubChem CID138111128
Molecular FormulaC18H23BO5
Molecular Weight330.19 g/mol
Exact Mass330.16
IUPAC Name2-methoxy-3-[(1S,2R,6S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]benzoic acid
SMILESCOc1c(B2O[C@H]3C[C@@H]4C[C@@H](C4(C)C)[C@@]3(C)O2)cccc1C(=O)O
InChIInChI=1S/C18H23BO5/c1-17(2)10-8-13(17)18(3)14(9-10)23-19(24-18)12-7-5-6-11(16(20)21)15(12)22-4/h5-7,10,13-14H,8-9H2,1-4H3,(H,20,21)/t10-,13-,14-,18+/m0/s1
InChIKeyFKIKOMSSIGWQQZ-CQDXQUMASA-N
XLogP2.33
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.19
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-methoxy-3-[(1S,2R,6S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-[(1S,2R,6S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]benzoic acid?
The IUPAC name of 2-methoxy-3-[(1S,2R,6S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]benzoic acid (CID 138111128) is 2-methoxy-3-[(1S,2R,6S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]benzoic acid.
What is the SMILES notation for 2-methoxy-3-[(1S,2R,6S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]benzoic acid?
The canonical SMILES for 2-methoxy-3-[(1S,2R,6S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]benzoic acid is COc1c(B2O[C@H]3C[C@@H]4C[C@@H](C4(C)C)[C@@]3(C)O2)cccc1C(=O)O.
What is the InChIKey of 2-methoxy-3-[(1S,2R,6S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]benzoic acid?
The InChIKey is FKIKOMSSIGWQQZ-CQDXQUMASA-N. The full InChI is InChI=1S/C18H23BO5/c1-17(2)10-8-13(17)18(3)14(9-10)23-19(24-18)12-7-5-6-11(16(20)21)15(12)22-4/h5-7,10,13-14H,8-9H2,1-4H3,(H,20,21)/t10-,13-,14-,18+/m0/s1.
What are the key properties of 2-methoxy-3-[(1S,2R,6S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]benzoic acid?
2-methoxy-3-[(1S,2R,6S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]benzoic acid has a molecular weight of 330.19 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-[(1S,2R,6S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]benzoic acid is sourced from PubChem (CID 138111128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).