(2S,10aR)-2-iodo-1,1,6-trimethyl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene

C17H23I — CID 90362304

IUPAC(2S,10aR)-2-iodo-1,1,6-trimethyl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene
SMILESCc1ccc2c(c1)C1CC[C@H](I)C(C)(C)[C@@H]1CC2
InChIInChI=1S/C17H23I/c1-11-4-5-12-6-8-15-13(14(12)10-11)7-9-16(18)17(15,2)3/h4-5,10,13,15-16H,6-9H2,1-3H3/t13?,15-,16+/m1/s1
InChIKeyPFINOGMCYPBGHO-CZVYVAOFSA-N
MW354.28 g/mol
LogP5.26
Rot. Bonds

About (2S,10aR)-2-iodo-1,1,6-trimethyl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene

(2S,10aR)-2-iodo-1,1,6-trimethyl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene (PubChem CID 90362304) has the molecular formula C17H23I and a molecular weight of 354.28 g/mol. Its IUPAC name is (2S,10aR)-2-iodo-1,1,6-trimethyl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene.

Molecular Properties

Compound Name(2S,10aR)-2-iodo-1,1,6-trimethyl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene
PubChem CID90362304
Molecular FormulaC17H23I
Molecular Weight354.28 g/mol
Exact Mass354.08
IUPAC Name(2S,10aR)-2-iodo-1,1,6-trimethyl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene
SMILESCc1ccc2c(c1)C1CC[C@H](I)C(C)(C)[C@@H]1CC2
InChIInChI=1S/C17H23I/c1-11-4-5-12-6-8-15-13(14(12)10-11)7-9-16(18)17(15,2)3/h4-5,10,13,15-16H,6-9H2,1-3H3/t13?,15-,16+/m1/s1
InChIKeyPFINOGMCYPBGHO-CZVYVAOFSA-N
XLogP5.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.28
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,10aR)-2-iodo-1,1,6-trimethyl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene?
The IUPAC name of (2S,10aR)-2-iodo-1,1,6-trimethyl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene (CID 90362304) is (2S,10aR)-2-iodo-1,1,6-trimethyl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene.
What is the SMILES notation for (2S,10aR)-2-iodo-1,1,6-trimethyl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene?
The canonical SMILES for (2S,10aR)-2-iodo-1,1,6-trimethyl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene is Cc1ccc2c(c1)C1CC[C@H](I)C(C)(C)[C@@H]1CC2.
What is the InChIKey of (2S,10aR)-2-iodo-1,1,6-trimethyl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene?
The InChIKey is PFINOGMCYPBGHO-CZVYVAOFSA-N. The full InChI is InChI=1S/C17H23I/c1-11-4-5-12-6-8-15-13(14(12)10-11)7-9-16(18)17(15,2)3/h4-5,10,13,15-16H,6-9H2,1-3H3/t13?,15-,16+/m1/s1.
What are the key properties of (2S,10aR)-2-iodo-1,1,6-trimethyl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene?
(2S,10aR)-2-iodo-1,1,6-trimethyl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene has a molecular weight of 354.28 g/mol, XLogP of 5.26, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,10aR)-2-iodo-1,1,6-trimethyl-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene is sourced from PubChem (CID 90362304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).