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

C17H27ClO2 — CID 7296002

IUPAC(2R,4R)-4-(chloromethyl)-2-[(2R,3R)-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-/m1/s1
InChIKeyAZJNNJNKFBVVJR-UZMCECQYSA-N
MW298.85 g/mol
LogP4.52
Rot. Bonds2

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

(2R,4R)-4-(chloromethyl)-2-[(2R,3R)-3,8,8-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]-1,3-dioxolane (PubChem CID 7296002) has the molecular formula C17H27ClO2 and a molecular weight of 298.85 g/mol. Its IUPAC name is (2R,4R)-4-(chloromethyl)-2-[(2R,3R)-3,8,8-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]-1,3-dioxolane.

Molecular Properties

Compound Name(2R,4R)-4-(chloromethyl)-2-[(2R,3R)-3,8,8-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]-1,3-dioxolane
PubChem CID7296002
Molecular FormulaC17H27ClO2
Molecular Weight298.85 g/mol
Exact Mass298.17
IUPAC Name(2R,4R)-4-(chloromethyl)-2-[(2R,3R)-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-/m1/s1
InChIKeyAZJNNJNKFBVVJR-UZMCECQYSA-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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Related Compounds

(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
4-(chloromethyl)-2-(3,8,8-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)-1,3-dioxolane
CID 3098028
1-[[(2R,4S)-2-[(2S,3R)-3,8,8-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]-1,3-dioxolan-4-yl]methyl]piperidine
CID 7001572
(2R,3R)-2,3,8,8-tetramethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene
CID 143276982
acetaldehyde;(2S,3S)-2,3,8,8-tetramethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene
CID 143002875
(2S,4R)-4-(chloromethyl)-2-[(1R,6S)-6-methyl-4-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]-1,3-dioxolane
CID 98367353
1-methyl-4-[(3,8,8-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)methyl]piperazine
CID 574983
(2R,4R)-4-(chloromethyl)-2-[(1R,2S,6R)-2,4,6-trimethylcyclohex-3-en-1-yl]-1,3-dioxolane
CID 11900414
4-(chloromethyl)-2-(2,4,6-trimethylcyclohex-3-en-1-yl)-1,3-dioxolane
CID 3115175
4-(chloromethyl)-2-(4-methylcyclohex-3-en-1-yl)-1,3-dioxolane
CID 13435636
(2R,4R)-2-[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-4-(chloromethyl)-1,3-dioxolane
CID 98152417
6,6-dimethyl-3,4a,5,7,8,9,10,10a-octahydro-2H-benzo[g]phthalazine-1,4-dione
CID 563512

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-(chloromethyl)-2-[(2R,3R)-3,8,8-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]-1,3-dioxolane?
The IUPAC name of (2R,4R)-4-(chloromethyl)-2-[(2R,3R)-3,8,8-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]-1,3-dioxolane (CID 7296002) is (2R,4R)-4-(chloromethyl)-2-[(2R,3R)-3,8,8-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]-1,3-dioxolane.
What is the SMILES notation for (2R,4R)-4-(chloromethyl)-2-[(2R,3R)-3,8,8-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]-1,3-dioxolane?
The canonical SMILES for (2R,4R)-4-(chloromethyl)-2-[(2R,3R)-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 (2R,4R)-4-(chloromethyl)-2-[(2R,3R)-3,8,8-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]-1,3-dioxolane?
The InChIKey is AZJNNJNKFBVVJR-UZMCECQYSA-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-/m1/s1.
What are the key properties of (2R,4R)-4-(chloromethyl)-2-[(2R,3R)-3,8,8-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]-1,3-dioxolane?
(2R,4R)-4-(chloromethyl)-2-[(2R,3R)-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 (2R,4R)-4-(chloromethyl)-2-[(2R,3R)-3,8,8-trimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]-1,3-dioxolane is sourced from PubChem (CID 7296002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).