(3S,4S,6R)-4-bromo-10-chloro-1,5,5,9-tetramethylspiro[5.5]undeca-1,9-dien-3-ol

C15H22BrClO — CID 163194378

IUPAC(3S,4S,6R)-4-bromo-10-chloro-1,5,5,9-tetramethylspiro[5.5]undeca-1,9-dien-3-ol
SMILESCC1=C[C@H](O)[C@@H](Br)C(C)(C)[C@@]12CCC(C)=C(Cl)C2
InChIInChI=1S/C15H22BrClO/c1-9-5-6-15(8-11(9)17)10(2)7-12(18)13(16)14(15,3)4/h7,12-13,18H,5-6,8H2,1-4H3/t12-,13+,15+/m0/s1
InChIKeyPALDMPFKGDXAOX-GZBFAFLISA-N
MW333.70 g/mol
LogP4.78
Rot. Bonds

About (3S,4S,6R)-4-bromo-10-chloro-1,5,5,9-tetramethylspiro[5.5]undeca-1,9-dien-3-ol

(3S,4S,6R)-4-bromo-10-chloro-1,5,5,9-tetramethylspiro[5.5]undeca-1,9-dien-3-ol (PubChem CID 163194378) has the molecular formula C15H22BrClO and a molecular weight of 333.70 g/mol. Its IUPAC name is (3S,4S,6R)-4-bromo-10-chloro-1,5,5,9-tetramethylspiro[5.5]undeca-1,9-dien-3-ol.

Molecular Properties

Compound Name(3S,4S,6R)-4-bromo-10-chloro-1,5,5,9-tetramethylspiro[5.5]undeca-1,9-dien-3-ol
PubChem CID163194378
Molecular FormulaC15H22BrClO
Molecular Weight333.70 g/mol
Exact Mass332.05
IUPAC Name(3S,4S,6R)-4-bromo-10-chloro-1,5,5,9-tetramethylspiro[5.5]undeca-1,9-dien-3-ol
SMILESCC1=C[C@H](O)[C@@H](Br)C(C)(C)[C@@]12CCC(C)=C(Cl)C2
InChIInChI=1S/C15H22BrClO/c1-9-5-6-15(8-11(9)17)10(2)7-12(18)13(16)14(15,3)4/h7,12-13,18H,5-6,8H2,1-4H3/t12-,13+,15+/m0/s1
InChIKeyPALDMPFKGDXAOX-GZBFAFLISA-N
XLogP4.78
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.70
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R,6R)-4-bromo-1,5,5,9-tetramethylspiro[5.5]undeca-1,9-dien-3-ol
CID 10494359
(2R,3R,4R,4aR)-3-bromo-1,4,4a,7-tetramethyl-2,3,4,5,8,9-hexahydrobenzo[7]annulen-2-ol
CID 11688022
Perforenol
CID 12068481
(3S,4S,6S)-4-bromo-1,5,5,9-tetramethylspiro[5.5]undeca-1,9-dien-3-ol
CID 163003138
(3S,4S,6S,9R)-4-bromo-1,5,5,9-tetramethylspiro[5.5]undeca-1,10-diene-3,9-diol
CID 132525080
(3R,6R,9S,10R)-9-bromo-10-chloro-1,5,5,9-tetramethylspiro[5.5]undec-1-en-3-ol
CID 134154583
(3S,4S,6S,9S,10S)-4,10-dibromo-9-chloro-1,5,5,9-tetramethylspiro[5.5]undec-1-en-3-ol
CID 14165914
(3S,4S,6S)-4,10-dibromo-9-chloro-1,5,5,9-tetramethylspiro[5.5]undec-1-en-3-ol
CID 14165915
(2R,6S,9S,10S)-4,10-dibromo-9-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undec-3-en-2-ol
CID 23426577
(4s,6s,10s)-10-Bromo-3,11,11-trimethyl-7-methylidenespiro[5.5]undec-2-ene-4-ol
CID 57469479
(3S,4S,6S)-4,10-dibromo-1,5,5,9-tetramethylspiro[5.5]undeca-1,9-dien-3-ol
CID 102482901
(3R,4S,6S,9S,10S)-4,10-dibromo-9-chloro-1,5,5,9-tetramethylspiro[5.5]undec-1-en-3-ol
CID 162884404

Frequently Asked Questions

What is the IUPAC name of (3S,4S,6R)-4-bromo-10-chloro-1,5,5,9-tetramethylspiro[5.5]undeca-1,9-dien-3-ol?
The IUPAC name of (3S,4S,6R)-4-bromo-10-chloro-1,5,5,9-tetramethylspiro[5.5]undeca-1,9-dien-3-ol (CID 163194378) is (3S,4S,6R)-4-bromo-10-chloro-1,5,5,9-tetramethylspiro[5.5]undeca-1,9-dien-3-ol.
What is the SMILES notation for (3S,4S,6R)-4-bromo-10-chloro-1,5,5,9-tetramethylspiro[5.5]undeca-1,9-dien-3-ol?
The canonical SMILES for (3S,4S,6R)-4-bromo-10-chloro-1,5,5,9-tetramethylspiro[5.5]undeca-1,9-dien-3-ol is CC1=C[C@H](O)[C@@H](Br)C(C)(C)[C@@]12CCC(C)=C(Cl)C2.
What is the InChIKey of (3S,4S,6R)-4-bromo-10-chloro-1,5,5,9-tetramethylspiro[5.5]undeca-1,9-dien-3-ol?
The InChIKey is PALDMPFKGDXAOX-GZBFAFLISA-N. The full InChI is InChI=1S/C15H22BrClO/c1-9-5-6-15(8-11(9)17)10(2)7-12(18)13(16)14(15,3)4/h7,12-13,18H,5-6,8H2,1-4H3/t12-,13+,15+/m0/s1.
What are the key properties of (3S,4S,6R)-4-bromo-10-chloro-1,5,5,9-tetramethylspiro[5.5]undeca-1,9-dien-3-ol?
(3S,4S,6R)-4-bromo-10-chloro-1,5,5,9-tetramethylspiro[5.5]undeca-1,9-dien-3-ol has a molecular weight of 333.70 g/mol, XLogP of 4.78, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,6R)-4-bromo-10-chloro-1,5,5,9-tetramethylspiro[5.5]undeca-1,9-dien-3-ol is sourced from PubChem (CID 163194378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).