(1'S,4'R,9'R,10'R,13'R)-5',5',9'-trimethylspiro[1,3-dithiolane-2,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane]

C21H34S2 — CID 134878684

IUPAC(1'S,4'R,9'R,10'R,13'R)-5',5',9'-trimethylspiro[1,3-dithiolane-2,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane]
SMILESCC1(C)CCC[C@]2(C)[C@@H]1CC[C@@]13C[C@@H](CC[C@H]12)C1(C3)SCCS1
InChIInChI=1S/C21H34S2/c1-18(2)8-4-9-19(3)16(18)7-10-20-13-15(5-6-17(19)20)21(14-20)22-11-12-23-21/h15-17H,4-14H2,1-3H3/t15-,16-,17+,19-,20+/m1/s1
InChIKeyKBSGRWCGSHYOST-VROUVPMXSA-N
MW350.64 g/mol
LogP6.60
Rot. Bonds

About (1'S,4'R,9'R,10'R,13'R)-5',5',9'-trimethylspiro[1,3-dithiolane-2,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane]

(1'S,4'R,9'R,10'R,13'R)-5',5',9'-trimethylspiro[1,3-dithiolane-2,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane] (PubChem CID 134878684) has the molecular formula C21H34S2 and a molecular weight of 350.64 g/mol. Its IUPAC name is (1'S,4'R,9'R,10'R,13'R)-5',5',9'-trimethylspiro[1,3-dithiolane-2,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane].

Molecular Properties

Compound Name(1'S,4'R,9'R,10'R,13'R)-5',5',9'-trimethylspiro[1,3-dithiolane-2,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane]
PubChem CID134878684
Molecular FormulaC21H34S2
Molecular Weight350.64 g/mol
Exact Mass350.21
IUPAC Name(1'S,4'R,9'R,10'R,13'R)-5',5',9'-trimethylspiro[1,3-dithiolane-2,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane]
SMILESCC1(C)CCC[C@]2(C)[C@@H]1CC[C@@]13C[C@@H](CC[C@H]12)C1(C3)SCCS1
InChIInChI=1S/C21H34S2/c1-18(2)8-4-9-19(3)16(18)7-10-20-13-15(5-6-17(19)20)21(14-20)22-11-12-23-21/h15-17H,4-14H2,1-3H3/t15-,16-,17+,19-,20+/m1/s1
InChIKeyKBSGRWCGSHYOST-VROUVPMXSA-N
XLogP6.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.64
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1'S,4'R,9'R,10'R,13'R)-5',5',9'-trimethylspiro[1,3-dithiolane-2,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane] with MolForge

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Related Compounds

10,13-Dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-17,2'-1,3-dithiolane]
CID 15537734
(8R,10S,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dithiolane]
CID 134878114
(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dithiolane]
CID 134878223
(10S,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dithiolane]
CID 134936379
(5S,10S,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dithiolane]
CID 134937872
5alpha-Androstan-16-one, cyclic ethylene mercaptole
CID 543605
5alpha-Cholestan-4-one, cyclic ethylene mercaptole
CID 635248
Cholestane, 3,3-ethylenedithio-
CID 635257
(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]spiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dithiolane]
CID 11762345
2-(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyl-1,3-dithiolane
CID 153568468
10,13-Dimethylspiro[1,2,3,4,5,6,7,8,9,11,12,14,16,17-tetradecahydrocyclopenta[a]phenanthrene-15,2'-1,3-dithiolane]
CID 4613896
2-[(2S,4aS,4bR,10aS)-4b,8,8-trimethyl-1,2,3,4,4a,5,6,7,8a,9,10,10a-dodecahydrophenanthren-2-yl]-2-methyl-1,3-dithiolane
CID 10316029

Frequently Asked Questions

What is the IUPAC name of (1'S,4'R,9'R,10'R,13'R)-5',5',9'-trimethylspiro[1,3-dithiolane-2,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane]?
The IUPAC name of (1'S,4'R,9'R,10'R,13'R)-5',5',9'-trimethylspiro[1,3-dithiolane-2,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane] (CID 134878684) is (1'S,4'R,9'R,10'R,13'R)-5',5',9'-trimethylspiro[1,3-dithiolane-2,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane].
What is the SMILES notation for (1'S,4'R,9'R,10'R,13'R)-5',5',9'-trimethylspiro[1,3-dithiolane-2,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane]?
The canonical SMILES for (1'S,4'R,9'R,10'R,13'R)-5',5',9'-trimethylspiro[1,3-dithiolane-2,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane] is CC1(C)CCC[C@]2(C)[C@@H]1CC[C@@]13C[C@@H](CC[C@H]12)C1(C3)SCCS1.
What is the InChIKey of (1'S,4'R,9'R,10'R,13'R)-5',5',9'-trimethylspiro[1,3-dithiolane-2,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane]?
The InChIKey is KBSGRWCGSHYOST-VROUVPMXSA-N. The full InChI is InChI=1S/C21H34S2/c1-18(2)8-4-9-19(3)16(18)7-10-20-13-15(5-6-17(19)20)21(14-20)22-11-12-23-21/h15-17H,4-14H2,1-3H3/t15-,16-,17+,19-,20+/m1/s1.
What are the key properties of (1'S,4'R,9'R,10'R,13'R)-5',5',9'-trimethylspiro[1,3-dithiolane-2,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane]?
(1'S,4'R,9'R,10'R,13'R)-5',5',9'-trimethylspiro[1,3-dithiolane-2,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane] has a molecular weight of 350.64 g/mol, XLogP of 6.60, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,4'R,9'R,10'R,13'R)-5',5',9'-trimethylspiro[1,3-dithiolane-2,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane] is sourced from PubChem (CID 134878684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).