(1S,4aS,4bR,8aR,10aS)-1-(iodomethyl)-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthrene

C20H33I — CID 11047648

IUPAC(1S,4aS,4bR,8aR,10aS)-1-(iodomethyl)-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthrene
SMILESCC1=CC[C@H]2[C@]3(C)CCCC(C)(C)[C@H]3CC[C@]2(C)[C@H]1CI
InChIInChI=1S/C20H33I/c1-14-7-8-17-19(4,15(14)13-21)12-9-16-18(2,3)10-6-11-20(16,17)5/h7,15-17H,6,8-13H2,1-5H3/t15-,16+,17+,19+,20+/m0/s1
InChIKeyJZESZVBBECNKHT-AZNNDXHDSA-N
MW400.39 g/mol
LogP6.64
Rot. Bonds1

About (1S,4aS,4bR,8aR,10aS)-1-(iodomethyl)-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthrene

(1S,4aS,4bR,8aR,10aS)-1-(iodomethyl)-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthrene (PubChem CID 11047648) has the molecular formula C20H33I and a molecular weight of 400.39 g/mol. Its IUPAC name is (1S,4aS,4bR,8aR,10aS)-1-(iodomethyl)-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthrene.

Molecular Properties

Compound Name(1S,4aS,4bR,8aR,10aS)-1-(iodomethyl)-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthrene
PubChem CID11047648
Molecular FormulaC20H33I
Molecular Weight400.39 g/mol
Exact Mass400.16
IUPAC Name(1S,4aS,4bR,8aR,10aS)-1-(iodomethyl)-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthrene
SMILESCC1=CC[C@H]2[C@]3(C)CCCC(C)(C)[C@H]3CC[C@]2(C)[C@H]1CI
InChIInChI=1S/C20H33I/c1-14-7-8-17-19(4,15(14)13-21)12-9-16-18(2,3)10-6-11-20(16,17)5/h7,15-17H,6,8-13H2,1-5H3/t15-,16+,17+,19+,20+/m0/s1
InChIKeyJZESZVBBECNKHT-AZNNDXHDSA-N
XLogP6.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.39
LogP ≤ 56.64
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,4aS,4bR,8aR,10aS)-1-(iodomethyl)-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthrene with MolForge

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Related Compounds

(1S,5R,6S,11R,15R,23S)-1,5,6,7,11,15,19,19,23-nonamethylhexacyclo[12.12.0.02,11.05,10.015,24.018,23]hexacos-7-ene
CID 10743294
(1S,4aS,4bR,8aR,10aS)-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthrene-1-carbaldehyde
CID 11709047
[(1S,4aR,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methanol
CID 7478989
(2Z,6Z,10Z)-13-[(1S,4aS,4bR,8aR,10aR)-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-1-yl]-3,7,11-trimethyltrideca-2,6,10-trien-1-ol
CID 102094780
3-[(2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-1-yl)methyl]-4-hydroxybenzoic acid
CID 72786897
(1R,4aS,4bR,6S,10aR,10bS,12aS)-1-(hydroxymethyl)-2,4b,7,7,10a,12a-hexamethyl-1,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydrochrysen-6-ol
CID 102500611
5-(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpent-1-en-3-ol
CID 15923775
methyl (1S,4aR,8R,8aR)-8-(hydroxymethyl)-1,4a,7,8a-tetramethyl-3,4,4b,5,8,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate
CID 10882216
9-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]nonanoic acid
CID 102413382
[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl acetate
CID 90280606
[(1S,4bS,10aR)-2-formyl-4b,8,8,10a-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-1-yl]methyl acetate
CID 23425393
(4aR,6aS,10aS,10bR)-3,4a,7,7,10a-pentamethyl-1,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromene
CID 7057250

Frequently Asked Questions

What is the IUPAC name of (1S,4aS,4bR,8aR,10aS)-1-(iodomethyl)-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthrene?
The IUPAC name of (1S,4aS,4bR,8aR,10aS)-1-(iodomethyl)-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthrene (CID 11047648) is (1S,4aS,4bR,8aR,10aS)-1-(iodomethyl)-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthrene.
What is the SMILES notation for (1S,4aS,4bR,8aR,10aS)-1-(iodomethyl)-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthrene?
The canonical SMILES for (1S,4aS,4bR,8aR,10aS)-1-(iodomethyl)-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthrene is CC1=CC[C@H]2[C@]3(C)CCCC(C)(C)[C@H]3CC[C@]2(C)[C@H]1CI.
What is the InChIKey of (1S,4aS,4bR,8aR,10aS)-1-(iodomethyl)-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthrene?
The InChIKey is JZESZVBBECNKHT-AZNNDXHDSA-N. The full InChI is InChI=1S/C20H33I/c1-14-7-8-17-19(4,15(14)13-21)12-9-16-18(2,3)10-6-11-20(16,17)5/h7,15-17H,6,8-13H2,1-5H3/t15-,16+,17+,19+,20+/m0/s1.
What are the key properties of (1S,4aS,4bR,8aR,10aS)-1-(iodomethyl)-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthrene?
(1S,4aS,4bR,8aR,10aS)-1-(iodomethyl)-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthrene has a molecular weight of 400.39 g/mol, XLogP of 6.64, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aS,4bR,8aR,10aS)-1-(iodomethyl)-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthrene is sourced from PubChem (CID 11047648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).