3-(10b,12a-dimethyl-3,4a,4b,5,6,7,8,9,11,12-decahydro-2H-phenanthro[1,2-b][1,4]dioxin-6a-yl)prop-1-ynyl thiohypoiodite;ethene

C23H33IO2S — CID 143680957

IUPAC3-(10b,12a-dimethyl-3,4a,4b,5,6,7,8,9,11,12-decahydro-2H-phenanthro[1,2-b][1,4]dioxin-6a-yl)prop-1-ynyl thiohypoiodite;ethene
SMILESC=C.CC12CCC3(C)C4=CCCCC4(CC#CSI)CCC3C1OCCO2
InChIInChI=1S/C21H29IO2S.C2H4/c1-19-11-12-20(2)18(23-13-14-24-20)16(19)7-10-21(9-5-15-25-22)8-4-3-6-17(19)21;1-2/h6,16,18H,3-4,7-14H2,1-2H3;1-2H2
InChIKeyIXVGSABVGGEMQD-UHFFFAOYSA-N
MW500.49 g/mol
LogP6.70
Rot. Bonds1

About 3-(10b,12a-dimethyl-3,4a,4b,5,6,7,8,9,11,12-decahydro-2H-phenanthro[1,2-b][1,4]dioxin-6a-yl)prop-1-ynyl thiohypoiodite;ethene

3-(10b,12a-dimethyl-3,4a,4b,5,6,7,8,9,11,12-decahydro-2H-phenanthro[1,2-b][1,4]dioxin-6a-yl)prop-1-ynyl thiohypoiodite;ethene (PubChem CID 143680957) has the molecular formula C23H33IO2S and a molecular weight of 500.49 g/mol. Its IUPAC name is 3-(10b,12a-dimethyl-3,4a,4b,5,6,7,8,9,11,12-decahydro-2H-phenanthro[1,2-b][1,4]dioxin-6a-yl)prop-1-ynyl thiohypoiodite;ethene.

Molecular Properties

Compound Name3-(10b,12a-dimethyl-3,4a,4b,5,6,7,8,9,11,12-decahydro-2H-phenanthro[1,2-b][1,4]dioxin-6a-yl)prop-1-ynyl thiohypoiodite;ethene
PubChem CID143680957
Molecular FormulaC23H33IO2S
Molecular Weight500.49 g/mol
Exact Mass500.12
IUPAC Name3-(10b,12a-dimethyl-3,4a,4b,5,6,7,8,9,11,12-decahydro-2H-phenanthro[1,2-b][1,4]dioxin-6a-yl)prop-1-ynyl thiohypoiodite;ethene
SMILESC=C.CC12CCC3(C)C4=CCCCC4(CC#CSI)CCC3C1OCCO2
InChIInChI=1S/C21H29IO2S.C2H4/c1-19-11-12-20(2)18(23-13-14-24-20)16(19)7-10-21(9-5-15-25-22)8-4-3-6-17(19)21;1-2/h6,16,18H,3-4,7-14H2,1-2H3;1-2H2
InChIKeyIXVGSABVGGEMQD-UHFFFAOYSA-N
XLogP6.70
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.49
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1',4'a-dimethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9,10,10a-octahydro-1H-phenanthrene]-8'a-yl)methanol
CID 144717053
3-[(4'aS,8'aR,10'aR)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9,10,10a-octahydrophenanthrene]-8'a-yl]prop-1-ynyl-trimethylsilane
CID 59301098
(4aS,8aS,10aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one
CID 11507370
(4aR,8aR,10aR)-8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one
CID 59301055
8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one
CID 59826471
(10aS)-8a-(hydroxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one
CID 70936750
3-[(4'aS)-1',1',4'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,6,7,8,9,10,10a-octahydrophenanthrene]-8'a-yl]-N,N-dimethylprop-2-yn-1-amine
CID 163452798
(4aS,8aS,10aR)-8a-(methoxymethyl)-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one
CID 11644982
(4bS,10aR)-10a-[(E)-3-chloroprop-1-enyl]-4b,8,8-trimethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane]
CID 89257763
(1R,4bR,10aR)-4b,8,8,10a-tetramethylspiro[1,2,3,5,6,10-hexahydrophenanthrene-7,2'-1,3-dioxolane]-1-ol
CID 58802221
tert-butyl N-[[(4aS,8aS,10aR)-1,1,4a-trimethyl-2-oxo-3,4,6,7,8,9,10,10a-octahydrophenanthren-8a-yl]methyl]carbamate
CID 58802173
spiro[1,3,4,5,6,7-hexahydronaphthalene-2,2'-1,3-dioxolane]-4a-ylmethanol
CID 567532

Frequently Asked Questions

What is the IUPAC name of 3-(10b,12a-dimethyl-3,4a,4b,5,6,7,8,9,11,12-decahydro-2H-phenanthro[1,2-b][1,4]dioxin-6a-yl)prop-1-ynyl thiohypoiodite;ethene?
The IUPAC name of 3-(10b,12a-dimethyl-3,4a,4b,5,6,7,8,9,11,12-decahydro-2H-phenanthro[1,2-b][1,4]dioxin-6a-yl)prop-1-ynyl thiohypoiodite;ethene (CID 143680957) is 3-(10b,12a-dimethyl-3,4a,4b,5,6,7,8,9,11,12-decahydro-2H-phenanthro[1,2-b][1,4]dioxin-6a-yl)prop-1-ynyl thiohypoiodite;ethene.
What is the SMILES notation for 3-(10b,12a-dimethyl-3,4a,4b,5,6,7,8,9,11,12-decahydro-2H-phenanthro[1,2-b][1,4]dioxin-6a-yl)prop-1-ynyl thiohypoiodite;ethene?
The canonical SMILES for 3-(10b,12a-dimethyl-3,4a,4b,5,6,7,8,9,11,12-decahydro-2H-phenanthro[1,2-b][1,4]dioxin-6a-yl)prop-1-ynyl thiohypoiodite;ethene is C=C.CC12CCC3(C)C4=CCCCC4(CC#CSI)CCC3C1OCCO2.
What is the InChIKey of 3-(10b,12a-dimethyl-3,4a,4b,5,6,7,8,9,11,12-decahydro-2H-phenanthro[1,2-b][1,4]dioxin-6a-yl)prop-1-ynyl thiohypoiodite;ethene?
The InChIKey is IXVGSABVGGEMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29IO2S.C2H4/c1-19-11-12-20(2)18(23-13-14-24-20)16(19)7-10-21(9-5-15-25-22)8-4-3-6-17(19)21;1-2/h6,16,18H,3-4,7-14H2,1-2H3;1-2H2.
What are the key properties of 3-(10b,12a-dimethyl-3,4a,4b,5,6,7,8,9,11,12-decahydro-2H-phenanthro[1,2-b][1,4]dioxin-6a-yl)prop-1-ynyl thiohypoiodite;ethene?
3-(10b,12a-dimethyl-3,4a,4b,5,6,7,8,9,11,12-decahydro-2H-phenanthro[1,2-b][1,4]dioxin-6a-yl)prop-1-ynyl thiohypoiodite;ethene has a molecular weight of 500.49 g/mol, XLogP of 6.70, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(10b,12a-dimethyl-3,4a,4b,5,6,7,8,9,11,12-decahydro-2H-phenanthro[1,2-b][1,4]dioxin-6a-yl)prop-1-ynyl thiohypoiodite;ethene is sourced from PubChem (CID 143680957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).