(1S,4R,7R)-10-bromo-1,4,9,9-tetramethyl-3-pentyl-2,8-dioxabicyclo[5.5.0]dodecan-4-ol

C19H35BrO3 — CID 135069289

IUPAC(1S,4R,7R)-10-bromo-1,4,9,9-tetramethyl-3-pentyl-2,8-dioxabicyclo[5.5.0]dodecan-4-ol
SMILESCCCCCC1O[C@@]2(C)CCC(Br)C(C)(C)O[C@@H]2CC[C@@]1(C)O
InChIInChI=1S/C19H35BrO3/c1-6-7-8-9-15-18(4,21)12-11-16-19(5,23-15)13-10-14(20)17(2,3)22-16/h14-16,21H,6-13H2,1-5H3/t14?,15?,16-,18-,19+/m1/s1
InChIKeyDHCFGSHDINWUNK-WMHMTCGNSA-N
MW391.39 g/mol
LogP4.98
Rot. Bonds4

About (1S,4R,7R)-10-bromo-1,4,9,9-tetramethyl-3-pentyl-2,8-dioxabicyclo[5.5.0]dodecan-4-ol

(1S,4R,7R)-10-bromo-1,4,9,9-tetramethyl-3-pentyl-2,8-dioxabicyclo[5.5.0]dodecan-4-ol (PubChem CID 135069289) has the molecular formula C19H35BrO3 and a molecular weight of 391.39 g/mol. Its IUPAC name is (1S,4R,7R)-10-bromo-1,4,9,9-tetramethyl-3-pentyl-2,8-dioxabicyclo[5.5.0]dodecan-4-ol.

Molecular Properties

Compound Name(1S,4R,7R)-10-bromo-1,4,9,9-tetramethyl-3-pentyl-2,8-dioxabicyclo[5.5.0]dodecan-4-ol
PubChem CID135069289
Molecular FormulaC19H35BrO3
Molecular Weight391.39 g/mol
Exact Mass390.18
IUPAC Name(1S,4R,7R)-10-bromo-1,4,9,9-tetramethyl-3-pentyl-2,8-dioxabicyclo[5.5.0]dodecan-4-ol
SMILESCCCCCC1O[C@@]2(C)CCC(Br)C(C)(C)O[C@@H]2CC[C@@]1(C)O
InChIInChI=1S/C19H35BrO3/c1-6-7-8-9-15-18(4,21)12-11-16-19(5,23-15)13-10-14(20)17(2,3)22-16/h14-16,21H,6-13H2,1-5H3/t14?,15?,16-,18-,19+/m1/s1
InChIKeyDHCFGSHDINWUNK-WMHMTCGNSA-N
XLogP4.98
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,7R)-10-bromo-1,4,9,9-tetramethyl-3-pentyl-2,8-dioxabicyclo[5.5.0]dodecan-4-ol?
The IUPAC name of (1S,4R,7R)-10-bromo-1,4,9,9-tetramethyl-3-pentyl-2,8-dioxabicyclo[5.5.0]dodecan-4-ol (CID 135069289) is (1S,4R,7R)-10-bromo-1,4,9,9-tetramethyl-3-pentyl-2,8-dioxabicyclo[5.5.0]dodecan-4-ol.
What is the SMILES notation for (1S,4R,7R)-10-bromo-1,4,9,9-tetramethyl-3-pentyl-2,8-dioxabicyclo[5.5.0]dodecan-4-ol?
The canonical SMILES for (1S,4R,7R)-10-bromo-1,4,9,9-tetramethyl-3-pentyl-2,8-dioxabicyclo[5.5.0]dodecan-4-ol is CCCCCC1O[C@@]2(C)CCC(Br)C(C)(C)O[C@@H]2CC[C@@]1(C)O.
What is the InChIKey of (1S,4R,7R)-10-bromo-1,4,9,9-tetramethyl-3-pentyl-2,8-dioxabicyclo[5.5.0]dodecan-4-ol?
The InChIKey is DHCFGSHDINWUNK-WMHMTCGNSA-N. The full InChI is InChI=1S/C19H35BrO3/c1-6-7-8-9-15-18(4,21)12-11-16-19(5,23-15)13-10-14(20)17(2,3)22-16/h14-16,21H,6-13H2,1-5H3/t14?,15?,16-,18-,19+/m1/s1.
What are the key properties of (1S,4R,7R)-10-bromo-1,4,9,9-tetramethyl-3-pentyl-2,8-dioxabicyclo[5.5.0]dodecan-4-ol?
(1S,4R,7R)-10-bromo-1,4,9,9-tetramethyl-3-pentyl-2,8-dioxabicyclo[5.5.0]dodecan-4-ol has a molecular weight of 391.39 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,7R)-10-bromo-1,4,9,9-tetramethyl-3-pentyl-2,8-dioxabicyclo[5.5.0]dodecan-4-ol is sourced from PubChem (CID 135069289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).