(4aS,5'R,7S,8R,8aS)-5'-ethyl-4,4,5',7,8a-pentamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-thiolane]

C20H36S — CID 102115721

IUPAC(4aS,5'R,7S,8R,8aS)-5'-ethyl-4,4,5',7,8a-pentamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-thiolane]
SMILESCC[C@]1(C)CC[C@@]2(S1)[C@@H](C)CC[C@H]1C(C)(C)CCC[C@@]12C
InChIInChI=1S/C20H36S/c1-7-18(5)13-14-20(21-18)15(2)9-10-16-17(3,4)11-8-12-19(16,20)6/h15-16H,7-14H2,1-6H3/t15-,16-,18+,19-,20+/m0/s1
InChIKeyJBECVDNRDJJXSA-PRHYDEJPSA-N
MW308.57 g/mol
LogP6.68
Rot. Bonds1

About (4aS,5'R,7S,8R,8aS)-5'-ethyl-4,4,5',7,8a-pentamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-thiolane]

(4aS,5'R,7S,8R,8aS)-5'-ethyl-4,4,5',7,8a-pentamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-thiolane] (PubChem CID 102115721) has the molecular formula C20H36S and a molecular weight of 308.57 g/mol. Its IUPAC name is (4aS,5'R,7S,8R,8aS)-5'-ethyl-4,4,5',7,8a-pentamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-thiolane].

Molecular Properties

Compound Name(4aS,5'R,7S,8R,8aS)-5'-ethyl-4,4,5',7,8a-pentamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-thiolane]
PubChem CID102115721
Molecular FormulaC20H36S
Molecular Weight308.57 g/mol
Exact Mass308.25
IUPAC Name(4aS,5'R,7S,8R,8aS)-5'-ethyl-4,4,5',7,8a-pentamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-thiolane]
SMILESCC[C@]1(C)CC[C@@]2(S1)[C@@H](C)CC[C@H]1C(C)(C)CCC[C@@]12C
InChIInChI=1S/C20H36S/c1-7-18(5)13-14-20(21-18)15(2)9-10-16-17(3,4)11-8-12-19(16,20)6/h15-16H,7-14H2,1-6H3/t15-,16-,18+,19-,20+/m0/s1
InChIKeyJBECVDNRDJJXSA-PRHYDEJPSA-N
XLogP6.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.57
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (4aS,5'R,7S,8R,8aS)-5'-ethyl-4,4,5',7,8a-pentamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-thiolane] with MolForge

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Related Compounds

(4'S,4'Ar,5'R,8'aS)-spiro-[1,3-dithiolan-2,1'-(4'-isopropyl-4'a,5'-dimethyl-(1'H)-octahydronaphthalene)]
CID 554408
(3aS,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-naphtho[2,1-b]thiophene
CID 102573478
(4S,4aS,6R,8aR)-4,8a-dimethyl-1-methylsulfanyl-6-propan-2-yl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalene
CID 21968472
4,4,7,7,8a-pentamethyl-8-(methylsulfanylmethyl)-2,3,4a,5,6,8-hexahydro-1H-naphthalene
CID 123814941
2-ethyl-2,4b,8,8-tetramethyl-1-methylsulfanyl-3,4,4a,5,6,7,8a,9,10,10a-decahydro-1H-phenanthrene
CID 141787328
9,13-Dimethyl-16-thiatetracyclo[11.2.1.01,10.04,9]hexadecane
CID 162524625
(3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-naphtho[2,1-b]thiophene
CID 11265258
[(4S,4aS,6R,8aR)-4,8a-dimethyl-6-propan-2-yl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-1-yl]-dimethylsulfanium
CID 21968471
(1R,4aS,8S,8aR)-1,8a-dimethyl-8-propan-2-ylspiro[1,2,3,4,4a,6,7,8-octahydronaphthalene-5,2'-1,3-dithiolane]
CID 101663572
(3R,4aR,6aS,10aS,10bR)-3-ethyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]thiochromene
CID 102115719
(3S,4aR,6aS,10aS,10bR)-3-ethyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]thiochromene
CID 102115720
(4aS,5'S,7S,8R,8aS)-5'-ethyl-4,4,5',7,8a-pentamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-thiolane]
CID 102115722

Frequently Asked Questions

What is the IUPAC name of (4aS,5'R,7S,8R,8aS)-5'-ethyl-4,4,5',7,8a-pentamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-thiolane]?
The IUPAC name of (4aS,5'R,7S,8R,8aS)-5'-ethyl-4,4,5',7,8a-pentamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-thiolane] (CID 102115721) is (4aS,5'R,7S,8R,8aS)-5'-ethyl-4,4,5',7,8a-pentamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-thiolane].
What is the SMILES notation for (4aS,5'R,7S,8R,8aS)-5'-ethyl-4,4,5',7,8a-pentamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-thiolane]?
The canonical SMILES for (4aS,5'R,7S,8R,8aS)-5'-ethyl-4,4,5',7,8a-pentamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-thiolane] is CC[C@]1(C)CC[C@@]2(S1)[C@@H](C)CC[C@H]1C(C)(C)CCC[C@@]12C.
What is the InChIKey of (4aS,5'R,7S,8R,8aS)-5'-ethyl-4,4,5',7,8a-pentamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-thiolane]?
The InChIKey is JBECVDNRDJJXSA-PRHYDEJPSA-N. The full InChI is InChI=1S/C20H36S/c1-7-18(5)13-14-20(21-18)15(2)9-10-16-17(3,4)11-8-12-19(16,20)6/h15-16H,7-14H2,1-6H3/t15-,16-,18+,19-,20+/m0/s1.
What are the key properties of (4aS,5'R,7S,8R,8aS)-5'-ethyl-4,4,5',7,8a-pentamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-thiolane]?
(4aS,5'R,7S,8R,8aS)-5'-ethyl-4,4,5',7,8a-pentamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-thiolane] has a molecular weight of 308.57 g/mol, XLogP of 6.68, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5'R,7S,8R,8aS)-5'-ethyl-4,4,5',7,8a-pentamethylspiro[2,3,4a,5,6,7-hexahydro-1H-naphthalene-8,2'-thiolane] is sourced from PubChem (CID 102115721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).