(2R,6S,6aS)-3-bromo-6a-methyl-6-propan-2-yl-2,4,5,6-tetrahydro-1H-pentalen-2-ol

C12H19BrO — CID 11557955

IUPAC(2R,6S,6aS)-3-bromo-6a-methyl-6-propan-2-yl-2,4,5,6-tetrahydro-1H-pentalen-2-ol
SMILESCC(C)[C@@H]1CCC2=C(Br)[C@H](O)C[C@]21C
InChIInChI=1S/C12H19BrO/c1-7(2)8-4-5-9-11(13)10(14)6-12(8,9)3/h7-8,10,14H,4-6H2,1-3H3/t8-,10+,12-/m0/s1
InChIKeyLIHPMEVLNYQWCM-XRNSZHNASA-N
MW259.19 g/mol
LogP3.47
Rot. Bonds1

About (2R,6S,6aS)-3-bromo-6a-methyl-6-propan-2-yl-2,4,5,6-tetrahydro-1H-pentalen-2-ol

(2R,6S,6aS)-3-bromo-6a-methyl-6-propan-2-yl-2,4,5,6-tetrahydro-1H-pentalen-2-ol (PubChem CID 11557955) has the molecular formula C12H19BrO and a molecular weight of 259.19 g/mol. Its IUPAC name is (2R,6S,6aS)-3-bromo-6a-methyl-6-propan-2-yl-2,4,5,6-tetrahydro-1H-pentalen-2-ol.

Molecular Properties

Compound Name(2R,6S,6aS)-3-bromo-6a-methyl-6-propan-2-yl-2,4,5,6-tetrahydro-1H-pentalen-2-ol
PubChem CID11557955
Molecular FormulaC12H19BrO
Molecular Weight259.19 g/mol
Exact Mass258.06
IUPAC Name(2R,6S,6aS)-3-bromo-6a-methyl-6-propan-2-yl-2,4,5,6-tetrahydro-1H-pentalen-2-ol
SMILESCC(C)[C@@H]1CCC2=C(Br)[C@H](O)C[C@]21C
InChIInChI=1S/C12H19BrO/c1-7(2)8-4-5-9-11(13)10(14)6-12(8,9)3/h7-8,10,14H,4-6H2,1-3H3/t8-,10+,12-/m0/s1
InChIKeyLIHPMEVLNYQWCM-XRNSZHNASA-N
XLogP3.47
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.19
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (2R,6S,6aS)-3-bromo-6a-methyl-6-propan-2-yl-2,4,5,6-tetrahydro-1H-pentalen-2-ol with MolForge

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Launch Full Analysis

Related Compounds

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(1R,8aR)-6-bromo-8a-methyl-1-propan-2-yl-1,2,3,8-tetrahydroazulen-5-one
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(3S,5R,10S,13R,17R)-4,4,10,13,14-pentamethyl-17-propan-2-yl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 3082207
(3S,5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-17-propan-2-yl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 21155620
(6S,6aS)-6a-methyl-6-propan-2-yl-1,4,5,6-tetrahydropentalen-2-one
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CID 25209214
1-ethyl-1-methyl-2-propan-2-ylcyclopropane
CID 91445155
(3R,3aR,6R,6aS)-6-hydroxy-3a-methyl-3-propan-2-yl-2,3,4,5,6,6a-hexahydropentalen-1-one
CID 102312002
7-methyl-4-propan-2-yl-1,2-dioxaspiro[2.5]octane
CID 15728160
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CID 167091801
(3'R,3'aR)-3'a-methyl-3'-propan-2-ylspiro[1,3-dioxolane-2,1'-3,4,5,6,7,8,9,10a-octahydro-2H-benzo[f]azulene]-10'-one
CID 134840149

Frequently Asked Questions

What is the IUPAC name of (2R,6S,6aS)-3-bromo-6a-methyl-6-propan-2-yl-2,4,5,6-tetrahydro-1H-pentalen-2-ol?
The IUPAC name of (2R,6S,6aS)-3-bromo-6a-methyl-6-propan-2-yl-2,4,5,6-tetrahydro-1H-pentalen-2-ol (CID 11557955) is (2R,6S,6aS)-3-bromo-6a-methyl-6-propan-2-yl-2,4,5,6-tetrahydro-1H-pentalen-2-ol.
What is the SMILES notation for (2R,6S,6aS)-3-bromo-6a-methyl-6-propan-2-yl-2,4,5,6-tetrahydro-1H-pentalen-2-ol?
The canonical SMILES for (2R,6S,6aS)-3-bromo-6a-methyl-6-propan-2-yl-2,4,5,6-tetrahydro-1H-pentalen-2-ol is CC(C)[C@@H]1CCC2=C(Br)[C@H](O)C[C@]21C.
What is the InChIKey of (2R,6S,6aS)-3-bromo-6a-methyl-6-propan-2-yl-2,4,5,6-tetrahydro-1H-pentalen-2-ol?
The InChIKey is LIHPMEVLNYQWCM-XRNSZHNASA-N. The full InChI is InChI=1S/C12H19BrO/c1-7(2)8-4-5-9-11(13)10(14)6-12(8,9)3/h7-8,10,14H,4-6H2,1-3H3/t8-,10+,12-/m0/s1.
What are the key properties of (2R,6S,6aS)-3-bromo-6a-methyl-6-propan-2-yl-2,4,5,6-tetrahydro-1H-pentalen-2-ol?
(2R,6S,6aS)-3-bromo-6a-methyl-6-propan-2-yl-2,4,5,6-tetrahydro-1H-pentalen-2-ol has a molecular weight of 259.19 g/mol, XLogP of 3.47, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S,6aS)-3-bromo-6a-methyl-6-propan-2-yl-2,4,5,6-tetrahydro-1H-pentalen-2-ol is sourced from PubChem (CID 11557955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).