6,16-bis(bromomethyl)-25-methoxy-4,18,23-trimethyl-8,11,14-trioxatetracyclo[19.3.1.02,7.015,20]pentacosa-1(24),2,4,6,15,17,19,21(25),22-nonaene

C28H30Br2O4 — CID 10722130

IUPAC6,16-bis(bromomethyl)-25-methoxy-4,18,23-trimethyl-8,11,14-trioxatetracyclo[19.3.1.02,7.015,20]pentacosa-1(24),2,4,6,15,17,19,21(25),22-nonaene
SMILESCOc1c2cc(C)cc1-c1cc(C)cc(CBr)c1OCCOCCOc1c(CBr)cc(C)cc1-2
InChIInChI=1S/C28H30Br2O4/c1-17-9-20(15-29)26-22(11-17)24-13-19(3)14-25(28(24)31-4)23-12-18(2)10-21(16-30)27(23)34-8-6-32-5-7-33-26/h9-14H,5-8,15-16H2,1-4H3
InChIKeyBBLQTXNWMCCSRO-UHFFFAOYSA-N
MW590.35 g/mol
LogP7.53
Rot. Bonds3

About 6,16-bis(bromomethyl)-25-methoxy-4,18,23-trimethyl-8,11,14-trioxatetracyclo[19.3.1.02,7.015,20]pentacosa-1(24),2,4,6,15,17,19,21(25),22-nonaene

6,16-bis(bromomethyl)-25-methoxy-4,18,23-trimethyl-8,11,14-trioxatetracyclo[19.3.1.02,7.015,20]pentacosa-1(24),2,4,6,15,17,19,21(25),22-nonaene (PubChem CID 10722130) has the molecular formula C28H30Br2O4 and a molecular weight of 590.35 g/mol. Its IUPAC name is 6,16-bis(bromomethyl)-25-methoxy-4,18,23-trimethyl-8,11,14-trioxatetracyclo[19.3.1.02,7.015,20]pentacosa-1(24),2,4,6,15,17,19,21(25),22-nonaene.

Molecular Properties

Compound Name6,16-bis(bromomethyl)-25-methoxy-4,18,23-trimethyl-8,11,14-trioxatetracyclo[19.3.1.02,7.015,20]pentacosa-1(24),2,4,6,15,17,19,21(25),22-nonaene
PubChem CID10722130
Molecular FormulaC28H30Br2O4
Molecular Weight590.35 g/mol
Exact Mass588.05
IUPAC Name6,16-bis(bromomethyl)-25-methoxy-4,18,23-trimethyl-8,11,14-trioxatetracyclo[19.3.1.02,7.015,20]pentacosa-1(24),2,4,6,15,17,19,21(25),22-nonaene
SMILESCOc1c2cc(C)cc1-c1cc(C)cc(CBr)c1OCCOCCOc1c(CBr)cc(C)cc1-2
InChIInChI=1S/C28H30Br2O4/c1-17-9-20(15-29)26-22(11-17)24-13-19(3)14-25(28(24)31-4)23-12-18(2)10-21(16-30)27(23)34-8-6-32-5-7-33-26/h9-14H,5-8,15-16H2,1-4H3
InChIKeyBBLQTXNWMCCSRO-UHFFFAOYSA-N
XLogP7.53
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.35
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6,16-bis(bromomethyl)-25-methoxy-4,18,23-trimethyl-8,11,14-trioxatetracyclo[19.3.1.02,7.015,20]pentacosa-1(24),2,4,6,15,17,19,21(25),22-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,16-bis(bromomethyl)-25-methoxy-4,18,23-trimethyl-8,11,14-trioxatetracyclo[19.3.1.02,7.015,20]pentacosa-1(24),2,4,6,15,17,19,21(25),22-nonaene?
The IUPAC name of 6,16-bis(bromomethyl)-25-methoxy-4,18,23-trimethyl-8,11,14-trioxatetracyclo[19.3.1.02,7.015,20]pentacosa-1(24),2,4,6,15,17,19,21(25),22-nonaene (CID 10722130) is 6,16-bis(bromomethyl)-25-methoxy-4,18,23-trimethyl-8,11,14-trioxatetracyclo[19.3.1.02,7.015,20]pentacosa-1(24),2,4,6,15,17,19,21(25),22-nonaene.
What is the SMILES notation for 6,16-bis(bromomethyl)-25-methoxy-4,18,23-trimethyl-8,11,14-trioxatetracyclo[19.3.1.02,7.015,20]pentacosa-1(24),2,4,6,15,17,19,21(25),22-nonaene?
The canonical SMILES for 6,16-bis(bromomethyl)-25-methoxy-4,18,23-trimethyl-8,11,14-trioxatetracyclo[19.3.1.02,7.015,20]pentacosa-1(24),2,4,6,15,17,19,21(25),22-nonaene is COc1c2cc(C)cc1-c1cc(C)cc(CBr)c1OCCOCCOc1c(CBr)cc(C)cc1-2.
What is the InChIKey of 6,16-bis(bromomethyl)-25-methoxy-4,18,23-trimethyl-8,11,14-trioxatetracyclo[19.3.1.02,7.015,20]pentacosa-1(24),2,4,6,15,17,19,21(25),22-nonaene?
The InChIKey is BBLQTXNWMCCSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Br2O4/c1-17-9-20(15-29)26-22(11-17)24-13-19(3)14-25(28(24)31-4)23-12-18(2)10-21(16-30)27(23)34-8-6-32-5-7-33-26/h9-14H,5-8,15-16H2,1-4H3.
What are the key properties of 6,16-bis(bromomethyl)-25-methoxy-4,18,23-trimethyl-8,11,14-trioxatetracyclo[19.3.1.02,7.015,20]pentacosa-1(24),2,4,6,15,17,19,21(25),22-nonaene?
6,16-bis(bromomethyl)-25-methoxy-4,18,23-trimethyl-8,11,14-trioxatetracyclo[19.3.1.02,7.015,20]pentacosa-1(24),2,4,6,15,17,19,21(25),22-nonaene has a molecular weight of 590.35 g/mol, XLogP of 7.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,16-bis(bromomethyl)-25-methoxy-4,18,23-trimethyl-8,11,14-trioxatetracyclo[19.3.1.02,7.015,20]pentacosa-1(24),2,4,6,15,17,19,21(25),22-nonaene is sourced from PubChem (CID 10722130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).