(4S,5S,6R,9S,10S)-2,10-dibromo-9-chloro-4-methoxy-1,1,5,9-tetramethylspiro[5.5]undec-2-en-5-ol

C16H25Br2ClO2 — CID 163113739

IUPAC(4S,5S,6R,9S,10S)-2,10-dibromo-9-chloro-4-methoxy-1,1,5,9-tetramethylspiro[5.5]undec-2-en-5-ol
SMILESCO[C@H]1C=C(Br)C(C)(C)[C@]2(CC[C@](C)(Cl)[C@@H](Br)C2)[C@]1(C)O
InChIInChI=1S/C16H25Br2ClO2/c1-13(2)10(17)8-12(21-5)15(4,20)16(13)7-6-14(3,19)11(18)9-16/h8,11-12,20H,6-7,9H2,1-5H3/t11-,12-,14-,15+,16+/m0/s1
InChIKeySZJQNRCBAIBJTJ-RHMLRGBNSA-N
MW444.64 g/mol
LogP5.00
Rot. Bonds1

About (4S,5S,6R,9S,10S)-2,10-dibromo-9-chloro-4-methoxy-1,1,5,9-tetramethylspiro[5.5]undec-2-en-5-ol

(4S,5S,6R,9S,10S)-2,10-dibromo-9-chloro-4-methoxy-1,1,5,9-tetramethylspiro[5.5]undec-2-en-5-ol (PubChem CID 163113739) has the molecular formula C16H25Br2ClO2 and a molecular weight of 444.64 g/mol. Its IUPAC name is (4S,5S,6R,9S,10S)-2,10-dibromo-9-chloro-4-methoxy-1,1,5,9-tetramethylspiro[5.5]undec-2-en-5-ol.

Molecular Properties

Compound Name(4S,5S,6R,9S,10S)-2,10-dibromo-9-chloro-4-methoxy-1,1,5,9-tetramethylspiro[5.5]undec-2-en-5-ol
PubChem CID163113739
Molecular FormulaC16H25Br2ClO2
Molecular Weight444.64 g/mol
Exact Mass441.99
IUPAC Name(4S,5S,6R,9S,10S)-2,10-dibromo-9-chloro-4-methoxy-1,1,5,9-tetramethylspiro[5.5]undec-2-en-5-ol
SMILESCO[C@H]1C=C(Br)C(C)(C)[C@]2(CC[C@](C)(Cl)[C@@H](Br)C2)[C@]1(C)O
InChIInChI=1S/C16H25Br2ClO2/c1-13(2)10(17)8-12(21-5)15(4,20)16(13)7-6-14(3,19)11(18)9-16/h8,11-12,20H,6-7,9H2,1-5H3/t11-,12-,14-,15+,16+/m0/s1
InChIKeySZJQNRCBAIBJTJ-RHMLRGBNSA-N
XLogP5.00
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.64
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4S,5S,6R,9S,10S)-2,10-dibromo-9-chloro-4-methoxy-1,1,5,9-tetramethylspiro[5.5]undec-2-en-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5S,6R,9S,10S)-2,10-dibromo-9-chloro-4-methoxy-1,1,5,9-tetramethylspiro[5.5]undec-2-en-5-ol?
The IUPAC name of (4S,5S,6R,9S,10S)-2,10-dibromo-9-chloro-4-methoxy-1,1,5,9-tetramethylspiro[5.5]undec-2-en-5-ol (CID 163113739) is (4S,5S,6R,9S,10S)-2,10-dibromo-9-chloro-4-methoxy-1,1,5,9-tetramethylspiro[5.5]undec-2-en-5-ol.
What is the SMILES notation for (4S,5S,6R,9S,10S)-2,10-dibromo-9-chloro-4-methoxy-1,1,5,9-tetramethylspiro[5.5]undec-2-en-5-ol?
The canonical SMILES for (4S,5S,6R,9S,10S)-2,10-dibromo-9-chloro-4-methoxy-1,1,5,9-tetramethylspiro[5.5]undec-2-en-5-ol is CO[C@H]1C=C(Br)C(C)(C)[C@]2(CC[C@](C)(Cl)[C@@H](Br)C2)[C@]1(C)O.
What is the InChIKey of (4S,5S,6R,9S,10S)-2,10-dibromo-9-chloro-4-methoxy-1,1,5,9-tetramethylspiro[5.5]undec-2-en-5-ol?
The InChIKey is SZJQNRCBAIBJTJ-RHMLRGBNSA-N. The full InChI is InChI=1S/C16H25Br2ClO2/c1-13(2)10(17)8-12(21-5)15(4,20)16(13)7-6-14(3,19)11(18)9-16/h8,11-12,20H,6-7,9H2,1-5H3/t11-,12-,14-,15+,16+/m0/s1.
What are the key properties of (4S,5S,6R,9S,10S)-2,10-dibromo-9-chloro-4-methoxy-1,1,5,9-tetramethylspiro[5.5]undec-2-en-5-ol?
(4S,5S,6R,9S,10S)-2,10-dibromo-9-chloro-4-methoxy-1,1,5,9-tetramethylspiro[5.5]undec-2-en-5-ol has a molecular weight of 444.64 g/mol, XLogP of 5.00, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6R,9S,10S)-2,10-dibromo-9-chloro-4-methoxy-1,1,5,9-tetramethylspiro[5.5]undec-2-en-5-ol is sourced from PubChem (CID 163113739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).