(4R,5R,7S,8S,11R)-4-(2,2-dichloroethyl)-11-methyl-8-propan-2-yl-6,13-dioxadispiro[4.1.57.35]pentadecan-14-one

C19H30Cl2O3 — CID 10523628

IUPAC(4R,5R,7S,8S,11R)-4-(2,2-dichloroethyl)-11-methyl-8-propan-2-yl-6,13-dioxadispiro[4.1.57.35]pentadecan-14-one
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@]12OC(=O)C[C@@]1(CCC[C@@H]1CC(Cl)Cl)O2
InChIInChI=1S/C19H30Cl2O3/c1-12(2)15-7-6-13(3)10-19(15)23-17(22)11-18(24-19)8-4-5-14(18)9-16(20)21/h12-16H,4-11H2,1-3H3/t13-,14-,15+,18-,19-/m1/s1
InChIKeyPXRQLXQEOYNZJK-QGRWZNMESA-N
MW377.35 g/mol
LogP5.47
Rot. Bonds3

About (4R,5R,7S,8S,11R)-4-(2,2-dichloroethyl)-11-methyl-8-propan-2-yl-6,13-dioxadispiro[4.1.57.35]pentadecan-14-one

(4R,5R,7S,8S,11R)-4-(2,2-dichloroethyl)-11-methyl-8-propan-2-yl-6,13-dioxadispiro[4.1.57.35]pentadecan-14-one (PubChem CID 10523628) has the molecular formula C19H30Cl2O3 and a molecular weight of 377.35 g/mol. Its IUPAC name is (4R,5R,7S,8S,11R)-4-(2,2-dichloroethyl)-11-methyl-8-propan-2-yl-6,13-dioxadispiro[4.1.57.35]pentadecan-14-one.

Molecular Properties

Compound Name(4R,5R,7S,8S,11R)-4-(2,2-dichloroethyl)-11-methyl-8-propan-2-yl-6,13-dioxadispiro[4.1.57.35]pentadecan-14-one
PubChem CID10523628
Molecular FormulaC19H30Cl2O3
Molecular Weight377.35 g/mol
Exact Mass376.16
IUPAC Name(4R,5R,7S,8S,11R)-4-(2,2-dichloroethyl)-11-methyl-8-propan-2-yl-6,13-dioxadispiro[4.1.57.35]pentadecan-14-one
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@]12OC(=O)C[C@@]1(CCC[C@@H]1CC(Cl)Cl)O2
InChIInChI=1S/C19H30Cl2O3/c1-12(2)15-7-6-13(3)10-19(15)23-17(22)11-18(24-19)8-4-5-14(18)9-16(20)21/h12-16H,4-11H2,1-3H3/t13-,14-,15+,18-,19-/m1/s1
InChIKeyPXRQLXQEOYNZJK-QGRWZNMESA-N
XLogP5.47
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.35
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4R,5R,7S,8S,11R)-4-(2,2-dichloroethyl)-11-methyl-8-propan-2-yl-6,13-dioxadispiro[4.1.57.35]pentadecan-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,5R,7S,8S,11R)-4-(2,2-dichloroethyl)-11-methyl-8-propan-2-yl-6,13-dioxadispiro[4.1.57.35]pentadecan-14-one?
The IUPAC name of (4R,5R,7S,8S,11R)-4-(2,2-dichloroethyl)-11-methyl-8-propan-2-yl-6,13-dioxadispiro[4.1.57.35]pentadecan-14-one (CID 10523628) is (4R,5R,7S,8S,11R)-4-(2,2-dichloroethyl)-11-methyl-8-propan-2-yl-6,13-dioxadispiro[4.1.57.35]pentadecan-14-one.
What is the SMILES notation for (4R,5R,7S,8S,11R)-4-(2,2-dichloroethyl)-11-methyl-8-propan-2-yl-6,13-dioxadispiro[4.1.57.35]pentadecan-14-one?
The canonical SMILES for (4R,5R,7S,8S,11R)-4-(2,2-dichloroethyl)-11-methyl-8-propan-2-yl-6,13-dioxadispiro[4.1.57.35]pentadecan-14-one is CC(C)[C@@H]1CC[C@@H](C)C[C@]12OC(=O)C[C@@]1(CCC[C@@H]1CC(Cl)Cl)O2.
What is the InChIKey of (4R,5R,7S,8S,11R)-4-(2,2-dichloroethyl)-11-methyl-8-propan-2-yl-6,13-dioxadispiro[4.1.57.35]pentadecan-14-one?
The InChIKey is PXRQLXQEOYNZJK-QGRWZNMESA-N. The full InChI is InChI=1S/C19H30Cl2O3/c1-12(2)15-7-6-13(3)10-19(15)23-17(22)11-18(24-19)8-4-5-14(18)9-16(20)21/h12-16H,4-11H2,1-3H3/t13-,14-,15+,18-,19-/m1/s1.
What are the key properties of (4R,5R,7S,8S,11R)-4-(2,2-dichloroethyl)-11-methyl-8-propan-2-yl-6,13-dioxadispiro[4.1.57.35]pentadecan-14-one?
(4R,5R,7S,8S,11R)-4-(2,2-dichloroethyl)-11-methyl-8-propan-2-yl-6,13-dioxadispiro[4.1.57.35]pentadecan-14-one has a molecular weight of 377.35 g/mol, XLogP of 5.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,7S,8S,11R)-4-(2,2-dichloroethyl)-11-methyl-8-propan-2-yl-6,13-dioxadispiro[4.1.57.35]pentadecan-14-one is sourced from PubChem (CID 10523628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).