(3R,4S,6S,9S)-4-bromo-9-(dibromomethyl)-5,5-dimethyl-1-methylidenespiro[5.5]undec-10-ene-3,9-diol

C15H21Br3O2 — CID 134131968

IUPAC(3R,4S,6S,9S)-4-bromo-9-(dibromomethyl)-5,5-dimethyl-1-methylidenespiro[5.5]undec-10-ene-3,9-diol
SMILESC=C1C[C@@H](O)[C@@H](Br)C(C)(C)[C@@]12C=C[C@](O)(C(Br)Br)CC2
InChIInChI=1S/C15H21Br3O2/c1-9-8-10(19)11(16)13(2,3)14(9)4-6-15(20,7-5-14)12(17)18/h4,6,10-12,19-20H,1,5,7-8H2,2-3H3/t10-,11-,14-,15-/m1/s1
InChIKeyBDUUDTPDYKKJPZ-YIKOMLBNSA-N
MW473.04 g/mol
LogP4.28
Rot. Bonds1

About (3R,4S,6S,9S)-4-bromo-9-(dibromomethyl)-5,5-dimethyl-1-methylidenespiro[5.5]undec-10-ene-3,9-diol

(3R,4S,6S,9S)-4-bromo-9-(dibromomethyl)-5,5-dimethyl-1-methylidenespiro[5.5]undec-10-ene-3,9-diol (PubChem CID 134131968) has the molecular formula C15H21Br3O2 and a molecular weight of 473.04 g/mol. Its IUPAC name is (3R,4S,6S,9S)-4-bromo-9-(dibromomethyl)-5,5-dimethyl-1-methylidenespiro[5.5]undec-10-ene-3,9-diol.

Molecular Properties

Compound Name(3R,4S,6S,9S)-4-bromo-9-(dibromomethyl)-5,5-dimethyl-1-methylidenespiro[5.5]undec-10-ene-3,9-diol
PubChem CID134131968
Molecular FormulaC15H21Br3O2
Molecular Weight473.04 g/mol
Exact Mass469.91
IUPAC Name(3R,4S,6S,9S)-4-bromo-9-(dibromomethyl)-5,5-dimethyl-1-methylidenespiro[5.5]undec-10-ene-3,9-diol
SMILESC=C1C[C@@H](O)[C@@H](Br)C(C)(C)[C@@]12C=C[C@](O)(C(Br)Br)CC2
InChIInChI=1S/C15H21Br3O2/c1-9-8-10(19)11(16)13(2,3)14(9)4-6-15(20,7-5-14)12(17)18/h4,6,10-12,19-20H,1,5,7-8H2,2-3H3/t10-,11-,14-,15-/m1/s1
InChIKeyBDUUDTPDYKKJPZ-YIKOMLBNSA-N
XLogP4.28
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.04
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

4-bromo-9-(bromomethylidene)-5,5-dimethyl-1-methylidenespiro[5.5]undec-10-en-3-ol
CID 4560
(3S,4R,6R)-4-bromo-5,5,9-trimethyl-1-methylidenespiro[5.5]undeca-8,10-dien-3-ol
CID 15599842
(3S,4S)-4-bromo-5,5,9-trimethyl-1-methylidenespiro[5.5]undec-9-en-3-ol
CID 14108768
(3R,4S,6S,9Z)-4-bromo-9-(chloromethylidene)-3-hydroxy-5,5-dimethyl-1-methylidenespiro[5.5]undecan-10-one
CID 102233552
(3R,4S,6R)-4-bromo-10-chloro-5,5,9-trimethyl-1-methylidenespiro[5.5]undec-9-en-3-ol
CID 14108766
3,3-dimethylcyclopentane-1,2-diol
CID 22245615
(1S,3aR,7aS)-4,4,7a-trimethyl-2-methylidene-1,3,3a,5,6,7-hexahydroinden-1-ol
CID 130977926
(1R,4aS,8aS)-3-(2-hydroxypropan-2-yl)-8a-methyl-5-methylidene-1,4,4a,6,7,8-hexahydronaphthalen-1-ol
CID 102519767
3,3-dimethylcyclobutane-1,2-diol
CID 12791421
(4S,5Z,7S,10R,13S)-4,7,10-trihydroxy-7-methyl-11-methylidene-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5-dien-15-one
CID 162889432
(4S,5Z,7S,10S,13S)-4,7,10-trihydroxy-7-methyl-11-methylidene-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5-dien-15-one
CID 162889434
3-bromo-4-chloro-4,12,12-trimethyl-11-methylidene-7-oxatricyclo[6.3.1.01,6]dodecan-9-ol
CID 72745630

Frequently Asked Questions

What is the IUPAC name of (3R,4S,6S,9S)-4-bromo-9-(dibromomethyl)-5,5-dimethyl-1-methylidenespiro[5.5]undec-10-ene-3,9-diol?
The IUPAC name of (3R,4S,6S,9S)-4-bromo-9-(dibromomethyl)-5,5-dimethyl-1-methylidenespiro[5.5]undec-10-ene-3,9-diol (CID 134131968) is (3R,4S,6S,9S)-4-bromo-9-(dibromomethyl)-5,5-dimethyl-1-methylidenespiro[5.5]undec-10-ene-3,9-diol.
What is the SMILES notation for (3R,4S,6S,9S)-4-bromo-9-(dibromomethyl)-5,5-dimethyl-1-methylidenespiro[5.5]undec-10-ene-3,9-diol?
The canonical SMILES for (3R,4S,6S,9S)-4-bromo-9-(dibromomethyl)-5,5-dimethyl-1-methylidenespiro[5.5]undec-10-ene-3,9-diol is C=C1C[C@@H](O)[C@@H](Br)C(C)(C)[C@@]12C=C[C@](O)(C(Br)Br)CC2.
What is the InChIKey of (3R,4S,6S,9S)-4-bromo-9-(dibromomethyl)-5,5-dimethyl-1-methylidenespiro[5.5]undec-10-ene-3,9-diol?
The InChIKey is BDUUDTPDYKKJPZ-YIKOMLBNSA-N. The full InChI is InChI=1S/C15H21Br3O2/c1-9-8-10(19)11(16)13(2,3)14(9)4-6-15(20,7-5-14)12(17)18/h4,6,10-12,19-20H,1,5,7-8H2,2-3H3/t10-,11-,14-,15-/m1/s1.
What are the key properties of (3R,4S,6S,9S)-4-bromo-9-(dibromomethyl)-5,5-dimethyl-1-methylidenespiro[5.5]undec-10-ene-3,9-diol?
(3R,4S,6S,9S)-4-bromo-9-(dibromomethyl)-5,5-dimethyl-1-methylidenespiro[5.5]undec-10-ene-3,9-diol has a molecular weight of 473.04 g/mol, XLogP of 4.28, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,6S,9S)-4-bromo-9-(dibromomethyl)-5,5-dimethyl-1-methylidenespiro[5.5]undec-10-ene-3,9-diol is sourced from PubChem (CID 134131968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).