(1R,10R,13R,15S,18S)-15-bromo-5-(methoxymethoxy)-10,14,14,18-tetramethyl-6-prop-2-enyl-9-oxatetracyclo[8.7.1.01,13.03,8]octadeca-3,5,7-triene

C26H37BrO3 — CID 66806745

IUPAC(1R,10R,13R,15S,18S)-15-bromo-5-(methoxymethoxy)-10,14,14,18-tetramethyl-6-prop-2-enyl-9-oxatetracyclo[8.7.1.01,13.03,8]octadeca-3,5,7-triene
SMILESC=CCc1cc2c(cc1OCOC)C[C@]13CC[C@H](Br)C(C)(C)[C@@H]1CC[C@@](C)(O2)[C@H]3C
InChIInChI=1S/C26H37BrO3/c1-7-8-18-13-21-19(14-20(18)29-16-28-6)15-26-12-10-23(27)24(3,4)22(26)9-11-25(5,30-21)17(26)2/h7,13-14,17,22-23H,1,8-12,15-16H2,2-6H3/t17-,22+,23+,25-,26+/m1/s1
InChIKeyXRJGNYOVZJSWJZ-QTZYUAOESA-N
MW477.48 g/mol
LogP6.71
Rot. Bonds5

About (1R,10R,13R,15S,18S)-15-bromo-5-(methoxymethoxy)-10,14,14,18-tetramethyl-6-prop-2-enyl-9-oxatetracyclo[8.7.1.01,13.03,8]octadeca-3,5,7-triene

(1R,10R,13R,15S,18S)-15-bromo-5-(methoxymethoxy)-10,14,14,18-tetramethyl-6-prop-2-enyl-9-oxatetracyclo[8.7.1.01,13.03,8]octadeca-3,5,7-triene (PubChem CID 66806745) has the molecular formula C26H37BrO3 and a molecular weight of 477.48 g/mol. Its IUPAC name is (1R,10R,13R,15S,18S)-15-bromo-5-(methoxymethoxy)-10,14,14,18-tetramethyl-6-prop-2-enyl-9-oxatetracyclo[8.7.1.01,13.03,8]octadeca-3,5,7-triene.

Molecular Properties

Compound Name(1R,10R,13R,15S,18S)-15-bromo-5-(methoxymethoxy)-10,14,14,18-tetramethyl-6-prop-2-enyl-9-oxatetracyclo[8.7.1.01,13.03,8]octadeca-3,5,7-triene
PubChem CID66806745
Molecular FormulaC26H37BrO3
Molecular Weight477.48 g/mol
Exact Mass476.19
IUPAC Name(1R,10R,13R,15S,18S)-15-bromo-5-(methoxymethoxy)-10,14,14,18-tetramethyl-6-prop-2-enyl-9-oxatetracyclo[8.7.1.01,13.03,8]octadeca-3,5,7-triene
SMILESC=CCc1cc2c(cc1OCOC)C[C@]13CC[C@H](Br)C(C)(C)[C@@H]1CC[C@@](C)(O2)[C@H]3C
InChIInChI=1S/C26H37BrO3/c1-7-8-18-13-21-19(14-20(18)29-16-28-6)15-26-12-10-23(27)24(3,4)22(26)9-11-25(5,30-21)17(26)2/h7,13-14,17,22-23H,1,8-12,15-16H2,2-6H3/t17-,22+,23+,25-,26+/m1/s1
InChIKeyXRJGNYOVZJSWJZ-QTZYUAOESA-N
XLogP6.71
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.48
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,10R,13R,15S,18S)-15-bromo-5-(methoxymethoxy)-10,14,14,18-tetramethyl-6-prop-2-enyl-9-oxatetracyclo[8.7.1.01,13.03,8]octadeca-3,5,7-triene?
The IUPAC name of (1R,10R,13R,15S,18S)-15-bromo-5-(methoxymethoxy)-10,14,14,18-tetramethyl-6-prop-2-enyl-9-oxatetracyclo[8.7.1.01,13.03,8]octadeca-3,5,7-triene (CID 66806745) is (1R,10R,13R,15S,18S)-15-bromo-5-(methoxymethoxy)-10,14,14,18-tetramethyl-6-prop-2-enyl-9-oxatetracyclo[8.7.1.01,13.03,8]octadeca-3,5,7-triene.
What is the SMILES notation for (1R,10R,13R,15S,18S)-15-bromo-5-(methoxymethoxy)-10,14,14,18-tetramethyl-6-prop-2-enyl-9-oxatetracyclo[8.7.1.01,13.03,8]octadeca-3,5,7-triene?
The canonical SMILES for (1R,10R,13R,15S,18S)-15-bromo-5-(methoxymethoxy)-10,14,14,18-tetramethyl-6-prop-2-enyl-9-oxatetracyclo[8.7.1.01,13.03,8]octadeca-3,5,7-triene is C=CCc1cc2c(cc1OCOC)C[C@]13CC[C@H](Br)C(C)(C)[C@@H]1CC[C@@](C)(O2)[C@H]3C.
What is the InChIKey of (1R,10R,13R,15S,18S)-15-bromo-5-(methoxymethoxy)-10,14,14,18-tetramethyl-6-prop-2-enyl-9-oxatetracyclo[8.7.1.01,13.03,8]octadeca-3,5,7-triene?
The InChIKey is XRJGNYOVZJSWJZ-QTZYUAOESA-N. The full InChI is InChI=1S/C26H37BrO3/c1-7-8-18-13-21-19(14-20(18)29-16-28-6)15-26-12-10-23(27)24(3,4)22(26)9-11-25(5,30-21)17(26)2/h7,13-14,17,22-23H,1,8-12,15-16H2,2-6H3/t17-,22+,23+,25-,26+/m1/s1.
What are the key properties of (1R,10R,13R,15S,18S)-15-bromo-5-(methoxymethoxy)-10,14,14,18-tetramethyl-6-prop-2-enyl-9-oxatetracyclo[8.7.1.01,13.03,8]octadeca-3,5,7-triene?
(1R,10R,13R,15S,18S)-15-bromo-5-(methoxymethoxy)-10,14,14,18-tetramethyl-6-prop-2-enyl-9-oxatetracyclo[8.7.1.01,13.03,8]octadeca-3,5,7-triene has a molecular weight of 477.48 g/mol, XLogP of 6.71, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10R,13R,15S,18S)-15-bromo-5-(methoxymethoxy)-10,14,14,18-tetramethyl-6-prop-2-enyl-9-oxatetracyclo[8.7.1.01,13.03,8]octadeca-3,5,7-triene is sourced from PubChem (CID 66806745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).