(1'S,2R,3'R,4S,4'S)-4-(chloromethyl)-2',2',3'-trimethylspiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]heptane]

C13H21ClO2 — CID 706489

IUPAC(1'S,2R,3'R,4S,4'S)-4-(chloromethyl)-2',2',3'-trimethylspiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]heptane]
SMILESC[C@@H]1[C@@H]2C[C@@H](C[C@]23OC[C@@H](CCl)O3)C1(C)C
InChIInChI=1S/C13H21ClO2/c1-8-11-4-9(12(8,2)3)5-13(11)15-7-10(6-14)16-13/h8-11H,4-7H2,1-3H3/t8-,9+,10-,11+,13-/m1/s1
InChIKeyARRMJBMUKXIDRB-OOTJXSFTSA-N
MW244.76 g/mol
LogP3.04
Rot. Bonds1

About (1'S,2R,3'R,4S,4'S)-4-(chloromethyl)-2',2',3'-trimethylspiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]heptane]

(1'S,2R,3'R,4S,4'S)-4-(chloromethyl)-2',2',3'-trimethylspiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]heptane] (PubChem CID 706489) has the molecular formula C13H21ClO2 and a molecular weight of 244.76 g/mol. Its IUPAC name is (1'S,2R,3'R,4S,4'S)-4-(chloromethyl)-2',2',3'-trimethylspiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]heptane].

Molecular Properties

Compound Name(1'S,2R,3'R,4S,4'S)-4-(chloromethyl)-2',2',3'-trimethylspiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]heptane]
PubChem CID706489
Molecular FormulaC13H21ClO2
Molecular Weight244.76 g/mol
Exact Mass244.12
IUPAC Name(1'S,2R,3'R,4S,4'S)-4-(chloromethyl)-2',2',3'-trimethylspiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]heptane]
SMILESC[C@@H]1[C@@H]2C[C@@H](C[C@]23OC[C@@H](CCl)O3)C1(C)C
InChIInChI=1S/C13H21ClO2/c1-8-11-4-9(12(8,2)3)5-13(11)15-7-10(6-14)16-13/h8-11H,4-7H2,1-3H3/t8-,9+,10-,11+,13-/m1/s1
InChIKeyARRMJBMUKXIDRB-OOTJXSFTSA-N
XLogP3.04
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.76
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1'S,2R,3'R,4S,4'S)-4-(chloromethyl)-2',2',3'-trimethylspiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]heptane] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'S,2R,3'R,4S,4'S)-4-(chloromethyl)-2',2',3'-trimethylspiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]heptane]?
The IUPAC name of (1'S,2R,3'R,4S,4'S)-4-(chloromethyl)-2',2',3'-trimethylspiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]heptane] (CID 706489) is (1'S,2R,3'R,4S,4'S)-4-(chloromethyl)-2',2',3'-trimethylspiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]heptane].
What is the SMILES notation for (1'S,2R,3'R,4S,4'S)-4-(chloromethyl)-2',2',3'-trimethylspiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]heptane]?
The canonical SMILES for (1'S,2R,3'R,4S,4'S)-4-(chloromethyl)-2',2',3'-trimethylspiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]heptane] is C[C@@H]1[C@@H]2C[C@@H](C[C@]23OC[C@@H](CCl)O3)C1(C)C.
What is the InChIKey of (1'S,2R,3'R,4S,4'S)-4-(chloromethyl)-2',2',3'-trimethylspiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]heptane]?
The InChIKey is ARRMJBMUKXIDRB-OOTJXSFTSA-N. The full InChI is InChI=1S/C13H21ClO2/c1-8-11-4-9(12(8,2)3)5-13(11)15-7-10(6-14)16-13/h8-11H,4-7H2,1-3H3/t8-,9+,10-,11+,13-/m1/s1.
What are the key properties of (1'S,2R,3'R,4S,4'S)-4-(chloromethyl)-2',2',3'-trimethylspiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]heptane]?
(1'S,2R,3'R,4S,4'S)-4-(chloromethyl)-2',2',3'-trimethylspiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]heptane] has a molecular weight of 244.76 g/mol, XLogP of 3.04, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,2R,3'R,4S,4'S)-4-(chloromethyl)-2',2',3'-trimethylspiro[1,3-dioxolane-2,5'-bicyclo[2.2.1]heptane] is sourced from PubChem (CID 706489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).