(1'R,3'R,6'S,8'S,9'S,10'R)-9',10'-bis(benzenesulfonyl)spiro[cyclopropane-1,11'-tetracyclo[6.2.1.13,6.02,7]dodeca-2(7),4-diene]

C26H24O4S2 — CID 15091932

IUPAC(1'R,3'R,6'S,8'S,9'S,10'R)-9',10'-bis(benzenesulfonyl)spiro[cyclopropane-1,11'-tetracyclo[6.2.1.13,6.02,7]dodeca-2(7),4-diene]
SMILESO=S(=O)(c1ccccc1)[C@@H]1[C@H](S(=O)(=O)c2ccccc2)[C@H]2C3=C([C@@H]4C=C[C@H]3C4)[C@@H]1C21CC1
InChIInChI=1S/C26H24O4S2/c27-31(28,18-7-3-1-4-8-18)24-22-20-16-11-12-17(15-16)21(20)23(26(22)13-14-26)25(24)32(29,30)19-9-5-2-6-10-19/h1-12,16-17,22-25H,13-15H2/t16-,17+,22+,23-,24+,25-
InChIKeyIYYTWVPHCRPCPA-JNMCZIKQSA-N
MW464.61 g/mol
LogP4.21
Rot. Bonds4

About (1'R,3'R,6'S,8'S,9'S,10'R)-9',10'-bis(benzenesulfonyl)spiro[cyclopropane-1,11'-tetracyclo[6.2.1.13,6.02,7]dodeca-2(7),4-diene]

(1'R,3'R,6'S,8'S,9'S,10'R)-9',10'-bis(benzenesulfonyl)spiro[cyclopropane-1,11'-tetracyclo[6.2.1.13,6.02,7]dodeca-2(7),4-diene] (PubChem CID 15091932) has the molecular formula C26H24O4S2 and a molecular weight of 464.61 g/mol. Its IUPAC name is (1'R,3'R,6'S,8'S,9'S,10'R)-9',10'-bis(benzenesulfonyl)spiro[cyclopropane-1,11'-tetracyclo[6.2.1.13,6.02,7]dodeca-2(7),4-diene].

Molecular Properties

Compound Name(1'R,3'R,6'S,8'S,9'S,10'R)-9',10'-bis(benzenesulfonyl)spiro[cyclopropane-1,11'-tetracyclo[6.2.1.13,6.02,7]dodeca-2(7),4-diene]
PubChem CID15091932
Molecular FormulaC26H24O4S2
Molecular Weight464.61 g/mol
Exact Mass464.11
IUPAC Name(1'R,3'R,6'S,8'S,9'S,10'R)-9',10'-bis(benzenesulfonyl)spiro[cyclopropane-1,11'-tetracyclo[6.2.1.13,6.02,7]dodeca-2(7),4-diene]
SMILESO=S(=O)(c1ccccc1)[C@@H]1[C@H](S(=O)(=O)c2ccccc2)[C@H]2C3=C([C@@H]4C=C[C@H]3C4)[C@@H]1C21CC1
InChIInChI=1S/C26H24O4S2/c27-31(28,18-7-3-1-4-8-18)24-22-20-16-11-12-17(15-16)21(20)23(26(22)13-14-26)25(24)32(29,30)19-9-5-2-6-10-19/h1-12,16-17,22-25H,13-15H2/t16-,17+,22+,23-,24+,25-
InChIKeyIYYTWVPHCRPCPA-JNMCZIKQSA-N
XLogP4.21
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1'R,3'R,6'S,8'S,9'S,10'R)-9',10'-bis(benzenesulfonyl)spiro[cyclopropane-1,11'-tetracyclo[6.2.1.13,6.02,7]dodeca-2(7),4-diene] with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 15091933
CID 15091933
(1R,2R,5R,6R,7R,8R,9R,10R)-8,9-bis(benzenesulfonyl)-12,13-di(propan-2-ylidene)-11-oxapentacyclo[4.4.1.12,5.17,10.01,6]tridec-3-ene
CID 125033141
(1R,2S,3R,4S,6S,7R,8R,9S,10R,11S)-10,11-bis(benzenesulfonyl)hexacyclo[7.2.1.02,4.02,8.03,7.06,8]dodecane
CID 125034103
6,7-bis(benzenesulfonyl)-3-oxatricyclo[3.2.1.02,4]octane
CID 14470256
(1R,4S,5S)-5-(benzenesulfonyl)-6-methylidenebicyclo[2.2.1]hept-2-ene
CID 100975034
7-(benzenesulfonyl)-6,6-dibromobicyclo[3.1.1]heptane
CID 4585569
cis-(1S,2R)-2-(benzenesulfonyl)cyclopropan-1-amine
CID 99999285
(1R,5R,6S,9S,10R)-9,10-bis(benzenesulfonyl)tricyclo[4.2.2.01,5]dec-7-ene
CID 124525614
[(2S)-2-(benzenesulfonyl)-1-(hydroxymethyl)cyclopropyl]methanol
CID 99999155
[(1R)-2,2-dimethylcyclopropyl]sulfonylbenzene
CID 95562608
1-[2-(benzenesulfonyl)cyclopropyl]ethanone
CID 24975351
9,10-bis(benzenesulfonyl)-11-thiatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 102257079

Frequently Asked Questions

What is the IUPAC name of (1'R,3'R,6'S,8'S,9'S,10'R)-9',10'-bis(benzenesulfonyl)spiro[cyclopropane-1,11'-tetracyclo[6.2.1.13,6.02,7]dodeca-2(7),4-diene]?
The IUPAC name of (1'R,3'R,6'S,8'S,9'S,10'R)-9',10'-bis(benzenesulfonyl)spiro[cyclopropane-1,11'-tetracyclo[6.2.1.13,6.02,7]dodeca-2(7),4-diene] (CID 15091932) is (1'R,3'R,6'S,8'S,9'S,10'R)-9',10'-bis(benzenesulfonyl)spiro[cyclopropane-1,11'-tetracyclo[6.2.1.13,6.02,7]dodeca-2(7),4-diene].
What is the SMILES notation for (1'R,3'R,6'S,8'S,9'S,10'R)-9',10'-bis(benzenesulfonyl)spiro[cyclopropane-1,11'-tetracyclo[6.2.1.13,6.02,7]dodeca-2(7),4-diene]?
The canonical SMILES for (1'R,3'R,6'S,8'S,9'S,10'R)-9',10'-bis(benzenesulfonyl)spiro[cyclopropane-1,11'-tetracyclo[6.2.1.13,6.02,7]dodeca-2(7),4-diene] is O=S(=O)(c1ccccc1)[C@@H]1[C@H](S(=O)(=O)c2ccccc2)[C@H]2C3=C([C@@H]4C=C[C@H]3C4)[C@@H]1C21CC1.
What is the InChIKey of (1'R,3'R,6'S,8'S,9'S,10'R)-9',10'-bis(benzenesulfonyl)spiro[cyclopropane-1,11'-tetracyclo[6.2.1.13,6.02,7]dodeca-2(7),4-diene]?
The InChIKey is IYYTWVPHCRPCPA-JNMCZIKQSA-N. The full InChI is InChI=1S/C26H24O4S2/c27-31(28,18-7-3-1-4-8-18)24-22-20-16-11-12-17(15-16)21(20)23(26(22)13-14-26)25(24)32(29,30)19-9-5-2-6-10-19/h1-12,16-17,22-25H,13-15H2/t16-,17+,22+,23-,24+,25-.
What are the key properties of (1'R,3'R,6'S,8'S,9'S,10'R)-9',10'-bis(benzenesulfonyl)spiro[cyclopropane-1,11'-tetracyclo[6.2.1.13,6.02,7]dodeca-2(7),4-diene]?
(1'R,3'R,6'S,8'S,9'S,10'R)-9',10'-bis(benzenesulfonyl)spiro[cyclopropane-1,11'-tetracyclo[6.2.1.13,6.02,7]dodeca-2(7),4-diene] has a molecular weight of 464.61 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,3'R,6'S,8'S,9'S,10'R)-9',10'-bis(benzenesulfonyl)spiro[cyclopropane-1,11'-tetracyclo[6.2.1.13,6.02,7]dodeca-2(7),4-diene] is sourced from PubChem (CID 15091932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).