(2S,4S)-4-(chloromethyl)-2-[(2S,3S)-3,8,8-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]-1,3-dioxolane

C17H27ClO2 — CID 98128536

IUPAC(2S,4S)-4-(chloromethyl)-2-[(2S,3S)-3,8,8-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]-1,3-dioxolane
SMILESC[C@H]1CC2=C(C[C@@H]1[C@H]1OC[C@@H](CCl)O1)C(C)(C)CCC2
InChIInChI=1S/C17H27ClO2/c1-11-7-12-5-4-6-17(2,3)15(12)8-14(11)16-19-10-13(9-18)20-16/h11,13-14,16H,4-10H2,1-3H3/t11-,13+,14-,16-/m0/s1
InChIKeyAZJNNJNKFBVVJR-AEIGPULVSA-N
MW298.85 g/mol
LogP4.52
Rot. Bonds2

About (2S,4S)-4-(chloromethyl)-2-[(2S,3S)-3,8,8-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]-1,3-dioxolane

(2S,4S)-4-(chloromethyl)-2-[(2S,3S)-3,8,8-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]-1,3-dioxolane (PubChem CID 98128536) has the molecular formula C17H27ClO2 and a molecular weight of 298.85 g/mol. Its IUPAC name is (2S,4S)-4-(chloromethyl)-2-[(2S,3S)-3,8,8-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]-1,3-dioxolane.

Molecular Properties

Compound Name(2S,4S)-4-(chloromethyl)-2-[(2S,3S)-3,8,8-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]-1,3-dioxolane
PubChem CID98128536
Molecular FormulaC17H27ClO2
Molecular Weight298.85 g/mol
Exact Mass298.17
IUPAC Name(2S,4S)-4-(chloromethyl)-2-[(2S,3S)-3,8,8-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]-1,3-dioxolane
SMILESC[C@H]1CC2=C(C[C@@H]1[C@H]1OC[C@@H](CCl)O1)C(C)(C)CCC2
InChIInChI=1S/C17H27ClO2/c1-11-7-12-5-4-6-17(2,3)15(12)8-14(11)16-19-10-13(9-18)20-16/h11,13-14,16H,4-10H2,1-3H3/t11-,13+,14-,16-/m0/s1
InChIKeyAZJNNJNKFBVVJR-AEIGPULVSA-N
XLogP4.52
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.85
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-(chloromethyl)-2-[(2S,3S)-3,8,8-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]-1,3-dioxolane?
The IUPAC name of (2S,4S)-4-(chloromethyl)-2-[(2S,3S)-3,8,8-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]-1,3-dioxolane (CID 98128536) is (2S,4S)-4-(chloromethyl)-2-[(2S,3S)-3,8,8-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]-1,3-dioxolane.
What is the SMILES notation for (2S,4S)-4-(chloromethyl)-2-[(2S,3S)-3,8,8-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]-1,3-dioxolane?
The canonical SMILES for (2S,4S)-4-(chloromethyl)-2-[(2S,3S)-3,8,8-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]-1,3-dioxolane is C[C@H]1CC2=C(C[C@@H]1[C@H]1OC[C@@H](CCl)O1)C(C)(C)CCC2.
What is the InChIKey of (2S,4S)-4-(chloromethyl)-2-[(2S,3S)-3,8,8-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]-1,3-dioxolane?
The InChIKey is AZJNNJNKFBVVJR-AEIGPULVSA-N. The full InChI is InChI=1S/C17H27ClO2/c1-11-7-12-5-4-6-17(2,3)15(12)8-14(11)16-19-10-13(9-18)20-16/h11,13-14,16H,4-10H2,1-3H3/t11-,13+,14-,16-/m0/s1.
What are the key properties of (2S,4S)-4-(chloromethyl)-2-[(2S,3S)-3,8,8-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]-1,3-dioxolane?
(2S,4S)-4-(chloromethyl)-2-[(2S,3S)-3,8,8-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]-1,3-dioxolane has a molecular weight of 298.85 g/mol, XLogP of 4.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-(chloromethyl)-2-[(2S,3S)-3,8,8-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]-1,3-dioxolane is sourced from PubChem (CID 98128536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).