(3S,6S,12S,14R)-3-(bromomethyl)-6-hydroxy-3,5,16-trimethyl-2,7,10-trioxahexacyclo[7.6.1.01,5.04,8.012,14.012,16]hexadecan-11-one

C17H21BrO5 — CID 174010598

IUPAC(3S,6S,12S,14R)-3-(bromomethyl)-6-hydroxy-3,5,16-trimethyl-2,7,10-trioxahexacyclo[7.6.1.01,5.04,8.012,14.012,16]hexadecan-11-one
SMILESCC1(CBr)OC23C[C@H]4C[C@]45C(=O)OC(C4O[C@H](O)C2(C)C41)C35C
InChIInChI=1S/C17H21BrO5/c1-13(6-18)9-8-10-15(3)16(12(20)22-10)4-7(16)5-17(15,23-13)14(9,2)11(19)21-8/h7-11,19H,4-6H2,1-3H3/t7-,8?,9?,10?,11+,13?,14?,15?,16-,17?/m1/s1
InChIKeyKAGBKJPUUZKZHU-AIZMCLCMSA-N
MW385.25 g/mol
LogP1.60
Rot. Bonds1

About (3S,6S,12S,14R)-3-(bromomethyl)-6-hydroxy-3,5,16-trimethyl-2,7,10-trioxahexacyclo[7.6.1.01,5.04,8.012,14.012,16]hexadecan-11-one

(3S,6S,12S,14R)-3-(bromomethyl)-6-hydroxy-3,5,16-trimethyl-2,7,10-trioxahexacyclo[7.6.1.01,5.04,8.012,14.012,16]hexadecan-11-one (PubChem CID 174010598) has the molecular formula C17H21BrO5 and a molecular weight of 385.25 g/mol. Its IUPAC name is (3S,6S,12S,14R)-3-(bromomethyl)-6-hydroxy-3,5,16-trimethyl-2,7,10-trioxahexacyclo[7.6.1.01,5.04,8.012,14.012,16]hexadecan-11-one.

Molecular Properties

Compound Name(3S,6S,12S,14R)-3-(bromomethyl)-6-hydroxy-3,5,16-trimethyl-2,7,10-trioxahexacyclo[7.6.1.01,5.04,8.012,14.012,16]hexadecan-11-one
PubChem CID174010598
Molecular FormulaC17H21BrO5
Molecular Weight385.25 g/mol
Exact Mass384.06
IUPAC Name(3S,6S,12S,14R)-3-(bromomethyl)-6-hydroxy-3,5,16-trimethyl-2,7,10-trioxahexacyclo[7.6.1.01,5.04,8.012,14.012,16]hexadecan-11-one
SMILESCC1(CBr)OC23C[C@H]4C[C@]45C(=O)OC(C4O[C@H](O)C2(C)C41)C35C
InChIInChI=1S/C17H21BrO5/c1-13(6-18)9-8-10-15(3)16(12(20)22-10)4-7(16)5-17(15,23-13)14(9,2)11(19)21-8/h7-11,19H,4-6H2,1-3H3/t7-,8?,9?,10?,11+,13?,14?,15?,16-,17?/m1/s1
InChIKeyKAGBKJPUUZKZHU-AIZMCLCMSA-N
XLogP1.60
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.25
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S,6S,12S,14R)-3-(bromomethyl)-6-hydroxy-3,5,16-trimethyl-2,7,10-trioxahexacyclo[7.6.1.01,5.04,8.012,14.012,16]hexadecan-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,12S,14R)-3-(bromomethyl)-6-hydroxy-3,5,16-trimethyl-2,7,10-trioxahexacyclo[7.6.1.01,5.04,8.012,14.012,16]hexadecan-11-one?
The IUPAC name of (3S,6S,12S,14R)-3-(bromomethyl)-6-hydroxy-3,5,16-trimethyl-2,7,10-trioxahexacyclo[7.6.1.01,5.04,8.012,14.012,16]hexadecan-11-one (CID 174010598) is (3S,6S,12S,14R)-3-(bromomethyl)-6-hydroxy-3,5,16-trimethyl-2,7,10-trioxahexacyclo[7.6.1.01,5.04,8.012,14.012,16]hexadecan-11-one.
What is the SMILES notation for (3S,6S,12S,14R)-3-(bromomethyl)-6-hydroxy-3,5,16-trimethyl-2,7,10-trioxahexacyclo[7.6.1.01,5.04,8.012,14.012,16]hexadecan-11-one?
The canonical SMILES for (3S,6S,12S,14R)-3-(bromomethyl)-6-hydroxy-3,5,16-trimethyl-2,7,10-trioxahexacyclo[7.6.1.01,5.04,8.012,14.012,16]hexadecan-11-one is CC1(CBr)OC23C[C@H]4C[C@]45C(=O)OC(C4O[C@H](O)C2(C)C41)C35C.
What is the InChIKey of (3S,6S,12S,14R)-3-(bromomethyl)-6-hydroxy-3,5,16-trimethyl-2,7,10-trioxahexacyclo[7.6.1.01,5.04,8.012,14.012,16]hexadecan-11-one?
The InChIKey is KAGBKJPUUZKZHU-AIZMCLCMSA-N. The full InChI is InChI=1S/C17H21BrO5/c1-13(6-18)9-8-10-15(3)16(12(20)22-10)4-7(16)5-17(15,23-13)14(9,2)11(19)21-8/h7-11,19H,4-6H2,1-3H3/t7-,8?,9?,10?,11+,13?,14?,15?,16-,17?/m1/s1.
What are the key properties of (3S,6S,12S,14R)-3-(bromomethyl)-6-hydroxy-3,5,16-trimethyl-2,7,10-trioxahexacyclo[7.6.1.01,5.04,8.012,14.012,16]hexadecan-11-one?
(3S,6S,12S,14R)-3-(bromomethyl)-6-hydroxy-3,5,16-trimethyl-2,7,10-trioxahexacyclo[7.6.1.01,5.04,8.012,14.012,16]hexadecan-11-one has a molecular weight of 385.25 g/mol, XLogP of 1.60, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,12S,14R)-3-(bromomethyl)-6-hydroxy-3,5,16-trimethyl-2,7,10-trioxahexacyclo[7.6.1.01,5.04,8.012,14.012,16]hexadecan-11-one is sourced from PubChem (CID 174010598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).