(4'R,4'aS,8'S,8'aS)-4',4'a,8'a-trimethyl-8'-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,7'-2,3,4,5,6,8-hexahydro-1H-naphthalene]

C22H32O2S — CID 10893765

IUPAC(4'R,4'aS,8'S,8'aS)-4',4'a,8'a-trimethyl-8'-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,7'-2,3,4,5,6,8-hexahydro-1H-naphthalene]
SMILESC[C@@H]1CCC[C@@]2(C)C(CSc3ccccc3)C3(CC[C@@]12C)OCCO3
InChIInChI=1S/C22H32O2S/c1-17-8-7-11-21(3)19(16-25-18-9-5-4-6-10-18)22(23-14-15-24-22)13-12-20(17,21)2/h4-6,9-10,17,19H,7-8,11-16H2,1-3H3/t17-,19?,20+,21+/m1/s1
InChIKeyAGOGQTPMLBLQMN-KMBITTBOSA-N
MW360.56 g/mol
LogP5.76
Rot. Bonds3

About (4'R,4'aS,8'S,8'aS)-4',4'a,8'a-trimethyl-8'-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,7'-2,3,4,5,6,8-hexahydro-1H-naphthalene]

(4'R,4'aS,8'S,8'aS)-4',4'a,8'a-trimethyl-8'-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,7'-2,3,4,5,6,8-hexahydro-1H-naphthalene] (PubChem CID 10893765) has the molecular formula C22H32O2S and a molecular weight of 360.56 g/mol. Its IUPAC name is (4'R,4'aS,8'S,8'aS)-4',4'a,8'a-trimethyl-8'-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,7'-2,3,4,5,6,8-hexahydro-1H-naphthalene].

Molecular Properties

Compound Name(4'R,4'aS,8'S,8'aS)-4',4'a,8'a-trimethyl-8'-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,7'-2,3,4,5,6,8-hexahydro-1H-naphthalene]
PubChem CID10893765
Molecular FormulaC22H32O2S
Molecular Weight360.56 g/mol
Exact Mass360.21
IUPAC Name(4'R,4'aS,8'S,8'aS)-4',4'a,8'a-trimethyl-8'-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,7'-2,3,4,5,6,8-hexahydro-1H-naphthalene]
SMILESC[C@@H]1CCC[C@@]2(C)C(CSc3ccccc3)C3(CC[C@@]12C)OCCO3
InChIInChI=1S/C22H32O2S/c1-17-8-7-11-21(3)19(16-25-18-9-5-4-6-10-18)22(23-14-15-24-22)13-12-20(17,21)2/h4-6,9-10,17,19H,7-8,11-16H2,1-3H3/t17-,19?,20+,21+/m1/s1
InChIKeyAGOGQTPMLBLQMN-KMBITTBOSA-N
XLogP5.76
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.56
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4'R,4'aS,8'S,8'aS)-4',4'a,8'a-trimethyl-8'-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,7'-2,3,4,5,6,8-hexahydro-1H-naphthalene] with MolForge

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Related Compounds

1,3-Dioxolane, 2-methyl-2-[6-methyl-7-(phenylthio)bicyclo[4.1.0]hept-3-yl]-
CID 361934
(9S)-6-methyl-7-phenylsulfanyl-9-prop-1-en-2-yl-1,4-dioxaspiro[4.5]decane
CID 134876254
9-Tert-butyl-3-methyl-3-(phenylsulfanylmethyl)-1,2,5-trioxaspiro[5.5]undecane
CID 134928792
(3aR,5aS,9aS,9bR)-3a-(1,3-dioxolan-2-yl)-6,6,9a-trimethyl-2-phenylsulfanyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran
CID 134979293
8a-[(Acetyloxy)methyl]-5-(1,3-dioxolan-2-yl)-3,4-dimethyl-8-[(phenylsulfanyl)methyl]octahydro-1(1H)-naphthalenyl acetate
CID 553318
(3R,5S,8R,9S,10S,13S,14S,17S)-3-[2-(benzenesulfinyl)ethyl]-10,13-dimethyl-17-(2-methyl-1,3-dioxolan-2-yl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 11038571
2-Heptyl-2-[1-(2-phenylsulfanylethyl)cyclopropyl]-1,3-dioxolane
CID 22042324
(3S,5R,10S,13R,17R)-3-(1-ethoxyethoxy)-4,4,10,13-tetramethyl-17-[(2S)-1-phenylsulfanylpropan-2-yl]-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthrene
CID 57202301
(8S,10R,13S,14S)-13-methyl-10-(2-phenylsulfanylethyl)spiro[1,2,6,7,8,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]
CID 67741684
1'-(3-Methylsulfanylphenyl)spiro[1,3-dioxolane-2,4'-bicyclo[4.1.0]heptane]
CID 90885288
(8'S,13'S,14'S)-17'-[2-(benzenesulfinyl)ethenyl]-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene]
CID 91568582
(1S,3S,3aS,4S,4aS,8aR,9aS)-1-methoxy-3-methyl-4-(phenylsulfanylmethyl)-1,3,3a,4,4a,5,6,7,8,8a,9,9a-dodecahydrobenzo[f][2]benzofuran
CID 139974292

Frequently Asked Questions

What is the IUPAC name of (4'R,4'aS,8'S,8'aS)-4',4'a,8'a-trimethyl-8'-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,7'-2,3,4,5,6,8-hexahydro-1H-naphthalene]?
The IUPAC name of (4'R,4'aS,8'S,8'aS)-4',4'a,8'a-trimethyl-8'-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,7'-2,3,4,5,6,8-hexahydro-1H-naphthalene] (CID 10893765) is (4'R,4'aS,8'S,8'aS)-4',4'a,8'a-trimethyl-8'-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,7'-2,3,4,5,6,8-hexahydro-1H-naphthalene].
What is the SMILES notation for (4'R,4'aS,8'S,8'aS)-4',4'a,8'a-trimethyl-8'-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,7'-2,3,4,5,6,8-hexahydro-1H-naphthalene]?
The canonical SMILES for (4'R,4'aS,8'S,8'aS)-4',4'a,8'a-trimethyl-8'-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,7'-2,3,4,5,6,8-hexahydro-1H-naphthalene] is C[C@@H]1CCC[C@@]2(C)C(CSc3ccccc3)C3(CC[C@@]12C)OCCO3.
What is the InChIKey of (4'R,4'aS,8'S,8'aS)-4',4'a,8'a-trimethyl-8'-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,7'-2,3,4,5,6,8-hexahydro-1H-naphthalene]?
The InChIKey is AGOGQTPMLBLQMN-KMBITTBOSA-N. The full InChI is InChI=1S/C22H32O2S/c1-17-8-7-11-21(3)19(16-25-18-9-5-4-6-10-18)22(23-14-15-24-22)13-12-20(17,21)2/h4-6,9-10,17,19H,7-8,11-16H2,1-3H3/t17-,19?,20+,21+/m1/s1.
What are the key properties of (4'R,4'aS,8'S,8'aS)-4',4'a,8'a-trimethyl-8'-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,7'-2,3,4,5,6,8-hexahydro-1H-naphthalene]?
(4'R,4'aS,8'S,8'aS)-4',4'a,8'a-trimethyl-8'-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,7'-2,3,4,5,6,8-hexahydro-1H-naphthalene] has a molecular weight of 360.56 g/mol, XLogP of 5.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4'R,4'aS,8'S,8'aS)-4',4'a,8'a-trimethyl-8'-(phenylsulfanylmethyl)spiro[1,3-dioxolane-2,7'-2,3,4,5,6,8-hexahydro-1H-naphthalene] is sourced from PubChem (CID 10893765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).