(1R,3S,4R,6R,8S,9S,10R,12S)-3,8-dibromo-4-chloro-4,12,13,13-tetramethyl-7,11-dioxatetracyclo[6.4.1.01,6.010,12]tridecan-9-ol

C15H21Br2ClO3 — CID 162898664

IUPAC(1R,3S,4R,6R,8S,9S,10R,12S)-3,8-dibromo-4-chloro-4,12,13,13-tetramethyl-7,11-dioxatetracyclo[6.4.1.01,6.010,12]tridecan-9-ol
SMILESCC1(C)[C@@]2(Br)O[C@@H]3C[C@@](C)(Cl)[C@@H](Br)C[C@]31[C@]1(C)O[C@@H]1[C@@H]2O
InChIInChI=1S/C15H21Br2ClO3/c1-11(2)14-5-7(16)12(3,18)6-8(14)20-15(11,17)9(19)10-13(14,4)21-10/h7-10,19H,5-6H2,1-4H3/t7-,8+,9-,10+,12+,13+,14-,15-/m0/s1
InChIKeyGQTRVJJQEJXMFF-NYVSIKGMSA-N
MW444.59 g/mol
LogP3.58
Rot. Bonds

About (1R,3S,4R,6R,8S,9S,10R,12S)-3,8-dibromo-4-chloro-4,12,13,13-tetramethyl-7,11-dioxatetracyclo[6.4.1.01,6.010,12]tridecan-9-ol

(1R,3S,4R,6R,8S,9S,10R,12S)-3,8-dibromo-4-chloro-4,12,13,13-tetramethyl-7,11-dioxatetracyclo[6.4.1.01,6.010,12]tridecan-9-ol (PubChem CID 162898664) has the molecular formula C15H21Br2ClO3 and a molecular weight of 444.59 g/mol. Its IUPAC name is (1R,3S,4R,6R,8S,9S,10R,12S)-3,8-dibromo-4-chloro-4,12,13,13-tetramethyl-7,11-dioxatetracyclo[6.4.1.01,6.010,12]tridecan-9-ol.

Molecular Properties

Compound Name(1R,3S,4R,6R,8S,9S,10R,12S)-3,8-dibromo-4-chloro-4,12,13,13-tetramethyl-7,11-dioxatetracyclo[6.4.1.01,6.010,12]tridecan-9-ol
PubChem CID162898664
Molecular FormulaC15H21Br2ClO3
Molecular Weight444.59 g/mol
Exact Mass441.95
IUPAC Name(1R,3S,4R,6R,8S,9S,10R,12S)-3,8-dibromo-4-chloro-4,12,13,13-tetramethyl-7,11-dioxatetracyclo[6.4.1.01,6.010,12]tridecan-9-ol
SMILESCC1(C)[C@@]2(Br)O[C@@H]3C[C@@](C)(Cl)[C@@H](Br)C[C@]31[C@]1(C)O[C@@H]1[C@@H]2O
InChIInChI=1S/C15H21Br2ClO3/c1-11(2)14-5-7(16)12(3,18)6-8(14)20-15(11,17)9(19)10-13(14,4)21-10/h7-10,19H,5-6H2,1-4H3/t7-,8+,9-,10+,12+,13+,14-,15-/m0/s1
InChIKeyGQTRVJJQEJXMFF-NYVSIKGMSA-N
XLogP3.58
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.59
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,3S,4R,6R,8S,9S,10R,12S)-3,8-dibromo-4-chloro-4,12,13,13-tetramethyl-7,11-dioxatetracyclo[6.4.1.01,6.010,12]tridecan-9-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,3S,4R,6R,8S,9S,10R,12S)-3,8-dibromo-4-chloro-4,12,13,13-tetramethyl-7,11-dioxatetracyclo[6.4.1.01,6.010,12]tridecan-9-ol?
The IUPAC name of (1R,3S,4R,6R,8S,9S,10R,12S)-3,8-dibromo-4-chloro-4,12,13,13-tetramethyl-7,11-dioxatetracyclo[6.4.1.01,6.010,12]tridecan-9-ol (CID 162898664) is (1R,3S,4R,6R,8S,9S,10R,12S)-3,8-dibromo-4-chloro-4,12,13,13-tetramethyl-7,11-dioxatetracyclo[6.4.1.01,6.010,12]tridecan-9-ol.
What is the SMILES notation for (1R,3S,4R,6R,8S,9S,10R,12S)-3,8-dibromo-4-chloro-4,12,13,13-tetramethyl-7,11-dioxatetracyclo[6.4.1.01,6.010,12]tridecan-9-ol?
The canonical SMILES for (1R,3S,4R,6R,8S,9S,10R,12S)-3,8-dibromo-4-chloro-4,12,13,13-tetramethyl-7,11-dioxatetracyclo[6.4.1.01,6.010,12]tridecan-9-ol is CC1(C)[C@@]2(Br)O[C@@H]3C[C@@](C)(Cl)[C@@H](Br)C[C@]31[C@]1(C)O[C@@H]1[C@@H]2O.
What is the InChIKey of (1R,3S,4R,6R,8S,9S,10R,12S)-3,8-dibromo-4-chloro-4,12,13,13-tetramethyl-7,11-dioxatetracyclo[6.4.1.01,6.010,12]tridecan-9-ol?
The InChIKey is GQTRVJJQEJXMFF-NYVSIKGMSA-N. The full InChI is InChI=1S/C15H21Br2ClO3/c1-11(2)14-5-7(16)12(3,18)6-8(14)20-15(11,17)9(19)10-13(14,4)21-10/h7-10,19H,5-6H2,1-4H3/t7-,8+,9-,10+,12+,13+,14-,15-/m0/s1.
What are the key properties of (1R,3S,4R,6R,8S,9S,10R,12S)-3,8-dibromo-4-chloro-4,12,13,13-tetramethyl-7,11-dioxatetracyclo[6.4.1.01,6.010,12]tridecan-9-ol?
(1R,3S,4R,6R,8S,9S,10R,12S)-3,8-dibromo-4-chloro-4,12,13,13-tetramethyl-7,11-dioxatetracyclo[6.4.1.01,6.010,12]tridecan-9-ol has a molecular weight of 444.59 g/mol, XLogP of 3.58, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4R,6R,8S,9S,10R,12S)-3,8-dibromo-4-chloro-4,12,13,13-tetramethyl-7,11-dioxatetracyclo[6.4.1.01,6.010,12]tridecan-9-ol is sourced from PubChem (CID 162898664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).