(2R,3S,6R,8S,9R)-2-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3,9-dimethyl-8-[(3S)-3-(2-methyl-1,3-dithian-2-yl)butyl]-1,7-dioxaspiro[5.5]undecane

C29H46O4S3 — CID 10951812

IUPAC(2R,3S,6R,8S,9R)-2-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3,9-dimethyl-8-[(3S)-3-(2-methyl-1,3-dithian-2-yl)butyl]-1,7-dioxaspiro[5.5]undecane
SMILESC[C@H](CS(=O)(=O)c1ccccc1)[C@@H]1O[C@]2(CC[C@@H](C)[C@H](CC[C@H](C)C3(C)SCCCS3)O2)CC[C@@H]1C
InChIInChI=1S/C29H46O4S3/c1-21-14-16-29(32-26(21)13-12-24(4)28(5)34-18-9-19-35-28)17-15-22(2)27(33-29)23(3)20-36(30,31)25-10-7-6-8-11-25/h6-8,10-11,21-24,26-27H,9,12-20H2,1-5H3/t21-,22+,23-,24+,26+,27-,29-/m1/s1
InChIKeyBIHKSZQRBJDREZ-YMXIIGBXSA-N
MW554.88 g/mol
LogP7.43
Rot. Bonds8

About (2R,3S,6R,8S,9R)-2-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3,9-dimethyl-8-[(3S)-3-(2-methyl-1,3-dithian-2-yl)butyl]-1,7-dioxaspiro[5.5]undecane

(2R,3S,6R,8S,9R)-2-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3,9-dimethyl-8-[(3S)-3-(2-methyl-1,3-dithian-2-yl)butyl]-1,7-dioxaspiro[5.5]undecane (PubChem CID 10951812) has the molecular formula C29H46O4S3 and a molecular weight of 554.88 g/mol. Its IUPAC name is (2R,3S,6R,8S,9R)-2-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3,9-dimethyl-8-[(3S)-3-(2-methyl-1,3-dithian-2-yl)butyl]-1,7-dioxaspiro[5.5]undecane.

Molecular Properties

Compound Name(2R,3S,6R,8S,9R)-2-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3,9-dimethyl-8-[(3S)-3-(2-methyl-1,3-dithian-2-yl)butyl]-1,7-dioxaspiro[5.5]undecane
PubChem CID10951812
Molecular FormulaC29H46O4S3
Molecular Weight554.88 g/mol
Exact Mass554.26
IUPAC Name(2R,3S,6R,8S,9R)-2-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3,9-dimethyl-8-[(3S)-3-(2-methyl-1,3-dithian-2-yl)butyl]-1,7-dioxaspiro[5.5]undecane
SMILESC[C@H](CS(=O)(=O)c1ccccc1)[C@@H]1O[C@]2(CC[C@@H](C)[C@H](CC[C@H](C)C3(C)SCCCS3)O2)CC[C@@H]1C
InChIInChI=1S/C29H46O4S3/c1-21-14-16-29(32-26(21)13-12-24(4)28(5)34-18-9-19-35-28)17-15-22(2)27(33-29)23(3)20-36(30,31)25-10-7-6-8-11-25/h6-8,10-11,21-24,26-27H,9,12-20H2,1-5H3/t21-,22+,23-,24+,26+,27-,29-/m1/s1
InChIKeyBIHKSZQRBJDREZ-YMXIIGBXSA-N
XLogP7.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.88
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2R,3S,6R,8S,9R)-2-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3,9-dimethyl-8-[(3S)-3-(2-methyl-1,3-dithian-2-yl)butyl]-1,7-dioxaspiro[5.5]undecane with MolForge

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Related Compounds

[(2S,3S,5R,6S,11R)-5-(benzenesulfonyl)-3,11-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methoxy-tert-butyl-diphenylsilane
CID 10008618
[(2S,3S,5R,6S,11R)-5-(benzenesulfonyl)-3,11-dimethyl-1,7-dioxaspiro[5.5]undecan-2-yl]methanol
CID 44303478
Zqqpczykpljyiy-cvearbpzsa-
CID 11197672
(2S,3R,3aS,7aS)-3-(4-methylphenyl)sulfonylspiro[3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2,2'-oxane]
CID 11371556
(2S,3S,3aR,7aR)-3-(4-methylphenyl)sulfonylspiro[3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2,2'-oxane]
CID 11450958
(2R,3S,6R,8S,9R)-2-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3,9-dimethyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecane
CID 10939278
(2S,3R,3aR,7aR)-3-(4-methylphenyl)sulfonylspiro[3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2,2'-oxane]
CID 11348684
(3S)-5-[(2R,3S,6R,8S,9R)-2-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3,9-dimethyl-1,7-dioxaspiro[5.5]undecan-8-yl]-3-methylpentan-2-one
CID 11730291
(2R,3S)-6-(benzenesulfonyl)-2-[(2S)-butan-2-yl]-3-methyloxane
CID 14608964
(7R)-9-[(2S)-1-(benzenesulfonyl)propan-2-yl]-7-[2-(2-ethoxyethoxy)ethyl]-10-oxa-1,4-dithiaspiro[4.5]decane
CID 134847181
(2S,8S)-3-(benzenesulfonyl)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-8-[(5R)-2,2,5-trimethyl-1,3-dioxan-4-yl]nonan-5-ol
CID 134878901
(3R,6S)-2-[(2R)-1-(benzenesulfonyl)propan-2-yl]-3-methyl-1,7-dioxaspiro[5.5]undecane
CID 134886620

Frequently Asked Questions

What is the IUPAC name of (2R,3S,6R,8S,9R)-2-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3,9-dimethyl-8-[(3S)-3-(2-methyl-1,3-dithian-2-yl)butyl]-1,7-dioxaspiro[5.5]undecane?
The IUPAC name of (2R,3S,6R,8S,9R)-2-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3,9-dimethyl-8-[(3S)-3-(2-methyl-1,3-dithian-2-yl)butyl]-1,7-dioxaspiro[5.5]undecane (CID 10951812) is (2R,3S,6R,8S,9R)-2-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3,9-dimethyl-8-[(3S)-3-(2-methyl-1,3-dithian-2-yl)butyl]-1,7-dioxaspiro[5.5]undecane.
What is the SMILES notation for (2R,3S,6R,8S,9R)-2-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3,9-dimethyl-8-[(3S)-3-(2-methyl-1,3-dithian-2-yl)butyl]-1,7-dioxaspiro[5.5]undecane?
The canonical SMILES for (2R,3S,6R,8S,9R)-2-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3,9-dimethyl-8-[(3S)-3-(2-methyl-1,3-dithian-2-yl)butyl]-1,7-dioxaspiro[5.5]undecane is C[C@H](CS(=O)(=O)c1ccccc1)[C@@H]1O[C@]2(CC[C@@H](C)[C@H](CC[C@H](C)C3(C)SCCCS3)O2)CC[C@@H]1C.
What is the InChIKey of (2R,3S,6R,8S,9R)-2-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3,9-dimethyl-8-[(3S)-3-(2-methyl-1,3-dithian-2-yl)butyl]-1,7-dioxaspiro[5.5]undecane?
The InChIKey is BIHKSZQRBJDREZ-YMXIIGBXSA-N. The full InChI is InChI=1S/C29H46O4S3/c1-21-14-16-29(32-26(21)13-12-24(4)28(5)34-18-9-19-35-28)17-15-22(2)27(33-29)23(3)20-36(30,31)25-10-7-6-8-11-25/h6-8,10-11,21-24,26-27H,9,12-20H2,1-5H3/t21-,22+,23-,24+,26+,27-,29-/m1/s1.
What are the key properties of (2R,3S,6R,8S,9R)-2-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3,9-dimethyl-8-[(3S)-3-(2-methyl-1,3-dithian-2-yl)butyl]-1,7-dioxaspiro[5.5]undecane?
(2R,3S,6R,8S,9R)-2-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3,9-dimethyl-8-[(3S)-3-(2-methyl-1,3-dithian-2-yl)butyl]-1,7-dioxaspiro[5.5]undecane has a molecular weight of 554.88 g/mol, XLogP of 7.43, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,6R,8S,9R)-2-[(2S)-1-(benzenesulfonyl)propan-2-yl]-3,9-dimethyl-8-[(3S)-3-(2-methyl-1,3-dithian-2-yl)butyl]-1,7-dioxaspiro[5.5]undecane is sourced from PubChem (CID 10951812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).