methyl (1S,4aR,8aS)-6-iodo-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylate

C16H25IO2 — CID 90362220

IUPACmethyl (1S,4aR,8aS)-6-iodo-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylate
SMILESC=C1CC[C@H]2C(C)(C)C(I)CC[C@]2(C)[C@H]1C(=O)OC
InChIInChI=1S/C16H25IO2/c1-10-6-7-11-15(2,3)12(17)8-9-16(11,4)13(10)14(18)19-5/h11-13H,1,6-9H2,2-5H3/t11-,12?,13+,16-/m0/s1
InChIKeyFSUZKFMSRVMQRN-OWYBYSJYSA-N
MW376.28 g/mol
LogP4.37
Rot. Bonds1

About methyl (1S,4aR,8aS)-6-iodo-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylate

methyl (1S,4aR,8aS)-6-iodo-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylate (PubChem CID 90362220) has the molecular formula C16H25IO2 and a molecular weight of 376.28 g/mol. Its IUPAC name is methyl (1S,4aR,8aS)-6-iodo-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4aR,8aS)-6-iodo-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylate
PubChem CID90362220
Molecular FormulaC16H25IO2
Molecular Weight376.28 g/mol
Exact Mass376.09
IUPAC Namemethyl (1S,4aR,8aS)-6-iodo-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylate
SMILESC=C1CC[C@H]2C(C)(C)C(I)CC[C@]2(C)[C@H]1C(=O)OC
InChIInChI=1S/C16H25IO2/c1-10-6-7-11-15(2,3)12(17)8-9-16(11,4)13(10)14(18)19-5/h11-13H,1,6-9H2,2-5H3/t11-,12?,13+,16-/m0/s1
InChIKeyFSUZKFMSRVMQRN-OWYBYSJYSA-N
XLogP4.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.28
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl (1S,4aR,8aS)-6-iodo-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,4aR,8aS)-6-iodo-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylate?
The IUPAC name of methyl (1S,4aR,8aS)-6-iodo-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylate (CID 90362220) is methyl (1S,4aR,8aS)-6-iodo-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylate.
What is the SMILES notation for methyl (1S,4aR,8aS)-6-iodo-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylate?
The canonical SMILES for methyl (1S,4aR,8aS)-6-iodo-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylate is C=C1CC[C@H]2C(C)(C)C(I)CC[C@]2(C)[C@H]1C(=O)OC.
What is the InChIKey of methyl (1S,4aR,8aS)-6-iodo-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylate?
The InChIKey is FSUZKFMSRVMQRN-OWYBYSJYSA-N. The full InChI is InChI=1S/C16H25IO2/c1-10-6-7-11-15(2,3)12(17)8-9-16(11,4)13(10)14(18)19-5/h11-13H,1,6-9H2,2-5H3/t11-,12?,13+,16-/m0/s1.
What are the key properties of methyl (1S,4aR,8aS)-6-iodo-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylate?
methyl (1S,4aR,8aS)-6-iodo-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylate has a molecular weight of 376.28 g/mol, XLogP of 4.37, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4aR,8aS)-6-iodo-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylate is sourced from PubChem (CID 90362220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).