(1R,2R,4S,8R,9R,11S)-11-[[(1S,2R,4R,8S,9S,11R)-6,6-dimethyl-3,5,7,10,12,14-hexaoxatetracyclo[9.2.1.02,9.04,8]tetradecan-11-yl]disulfanyl]-6,6-dimethyl-3,5,7,10,12,14-hexaoxatetracyclo[9.2.1.02,9.04,8]tetradecane

C20H26O12S2 — CID 98509348

IUPAC(1R,2R,4S,8R,9R,11S)-11-[[(1S,2R,4R,8S,9S,11R)-6,6-dimethyl-3,5,7,10,12,14-hexaoxatetracyclo[9.2.1.02,9.04,8]tetradecan-11-yl]disulfanyl]-6,6-dimethyl-3,5,7,10,12,14-hexaoxatetracyclo[9.2.1.02,9.04,8]tetradecane
SMILESCC1(C)O[C@H]2O[C@H]3[C@H](O[C@@]4(SS[C@@]56OC[C@@H](O5)[C@H]5O[C@H]7OC(C)(C)O[C@@H]7[C@@H]5O6)OC[C@@H]3O4)[C@@H]2O1
InChIInChI=1S/C20H26O12S2/c1-17(2)27-13-11-9(23-15(13)31-17)7-5-21-19(25-7,29-11)33-34-20-22-6-8(26-20)10-12(30-20)14-16(24-10)32-18(3,4)28-14/h7-16H,5-6H2,1-4H3/t7-,8+,9-,10-,11-,12+,13-,14+,15+,16-,19+,20-/m1/s1
InChIKeyLVLFKBPXSNIUSK-ZVBRZIDBSA-N
MW522.55 g/mol
LogP0.97
Rot. Bonds3

About (1R,2R,4S,8R,9R,11S)-11-[[(1S,2R,4R,8S,9S,11R)-6,6-dimethyl-3,5,7,10,12,14-hexaoxatetracyclo[9.2.1.02,9.04,8]tetradecan-11-yl]disulfanyl]-6,6-dimethyl-3,5,7,10,12,14-hexaoxatetracyclo[9.2.1.02,9.04,8]tetradecane

(1R,2R,4S,8R,9R,11S)-11-[[(1S,2R,4R,8S,9S,11R)-6,6-dimethyl-3,5,7,10,12,14-hexaoxatetracyclo[9.2.1.02,9.04,8]tetradecan-11-yl]disulfanyl]-6,6-dimethyl-3,5,7,10,12,14-hexaoxatetracyclo[9.2.1.02,9.04,8]tetradecane (PubChem CID 98509348) has the molecular formula C20H26O12S2 and a molecular weight of 522.55 g/mol. Its IUPAC name is (1R,2R,4S,8R,9R,11S)-11-[[(1S,2R,4R,8S,9S,11R)-6,6-dimethyl-3,5,7,10,12,14-hexaoxatetracyclo[9.2.1.02,9.04,8]tetradecan-11-yl]disulfanyl]-6,6-dimethyl-3,5,7,10,12,14-hexaoxatetracyclo[9.2.1.02,9.04,8]tetradecane.

Molecular Properties

Compound Name(1R,2R,4S,8R,9R,11S)-11-[[(1S,2R,4R,8S,9S,11R)-6,6-dimethyl-3,5,7,10,12,14-hexaoxatetracyclo[9.2.1.02,9.04,8]tetradecan-11-yl]disulfanyl]-6,6-dimethyl-3,5,7,10,12,14-hexaoxatetracyclo[9.2.1.02,9.04,8]tetradecane
PubChem CID98509348
Molecular FormulaC20H26O12S2
Molecular Weight522.55 g/mol
Exact Mass522.09
IUPAC Name(1R,2R,4S,8R,9R,11S)-11-[[(1S,2R,4R,8S,9S,11R)-6,6-dimethyl-3,5,7,10,12,14-hexaoxatetracyclo[9.2.1.02,9.04,8]tetradecan-11-yl]disulfanyl]-6,6-dimethyl-3,5,7,10,12,14-hexaoxatetracyclo[9.2.1.02,9.04,8]tetradecane
SMILESCC1(C)O[C@H]2O[C@H]3[C@H](O[C@@]4(SS[C@@]56OC[C@@H](O5)[C@H]5O[C@H]7OC(C)(C)O[C@@H]7[C@@H]5O6)OC[C@@H]3O4)[C@@H]2O1
InChIInChI=1S/C20H26O12S2/c1-17(2)27-13-11-9(23-15(13)31-17)7-5-21-19(25-7,29-11)33-34-20-22-6-8(26-20)10-12(30-20)14-16(24-10)32-18(3,4)28-14/h7-16H,5-6H2,1-4H3/t7-,8+,9-,10-,11-,12+,13-,14+,15+,16-,19+,20-/m1/s1
InChIKeyLVLFKBPXSNIUSK-ZVBRZIDBSA-N
XLogP0.97
TPSA110.76 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.55
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze (1R,2R,4S,8R,9R,11S)-11-[[(1S,2R,4R,8S,9S,11R)-6,6-dimethyl-3,5,7,10,12,14-hexaoxatetracyclo[9.2.1.02,9.04,8]tetradecan-11-yl]disulfanyl]-6,6-dimethyl-3,5,7,10,12,14-hexaoxatetracyclo[9.2.1.02,9.04,8]tetradecane with MolForge

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Related Compounds

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CID 45038624
(5S,6S,6aS)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 121337229
(3aR,5R,6R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-fluoro-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 172641878
(3aR,5S,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 70373210
(6R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 58695068
(5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 12613921
(3aR,5R,6R,6aS)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-iodo-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 11003176
(3aR,5S,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 12874883
(3aR,5R,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-6-methoxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 12874878
N-[(3aR,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]hydroxylamine
CID 135083022
[(3aS,5S,6R,6aS)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy-trimethylsilane
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(5S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(1S,2R,6R,8S,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-4,5-dihydro-1,2-oxazole
CID 10715917

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S,8R,9R,11S)-11-[[(1S,2R,4R,8S,9S,11R)-6,6-dimethyl-3,5,7,10,12,14-hexaoxatetracyclo[9.2.1.02,9.04,8]tetradecan-11-yl]disulfanyl]-6,6-dimethyl-3,5,7,10,12,14-hexaoxatetracyclo[9.2.1.02,9.04,8]tetradecane?
The IUPAC name of (1R,2R,4S,8R,9R,11S)-11-[[(1S,2R,4R,8S,9S,11R)-6,6-dimethyl-3,5,7,10,12,14-hexaoxatetracyclo[9.2.1.02,9.04,8]tetradecan-11-yl]disulfanyl]-6,6-dimethyl-3,5,7,10,12,14-hexaoxatetracyclo[9.2.1.02,9.04,8]tetradecane (CID 98509348) is (1R,2R,4S,8R,9R,11S)-11-[[(1S,2R,4R,8S,9S,11R)-6,6-dimethyl-3,5,7,10,12,14-hexaoxatetracyclo[9.2.1.02,9.04,8]tetradecan-11-yl]disulfanyl]-6,6-dimethyl-3,5,7,10,12,14-hexaoxatetracyclo[9.2.1.02,9.04,8]tetradecane.
What is the SMILES notation for (1R,2R,4S,8R,9R,11S)-11-[[(1S,2R,4R,8S,9S,11R)-6,6-dimethyl-3,5,7,10,12,14-hexaoxatetracyclo[9.2.1.02,9.04,8]tetradecan-11-yl]disulfanyl]-6,6-dimethyl-3,5,7,10,12,14-hexaoxatetracyclo[9.2.1.02,9.04,8]tetradecane?
The canonical SMILES for (1R,2R,4S,8R,9R,11S)-11-[[(1S,2R,4R,8S,9S,11R)-6,6-dimethyl-3,5,7,10,12,14-hexaoxatetracyclo[9.2.1.02,9.04,8]tetradecan-11-yl]disulfanyl]-6,6-dimethyl-3,5,7,10,12,14-hexaoxatetracyclo[9.2.1.02,9.04,8]tetradecane is CC1(C)O[C@H]2O[C@H]3[C@H](O[C@@]4(SS[C@@]56OC[C@@H](O5)[C@H]5O[C@H]7OC(C)(C)O[C@@H]7[C@@H]5O6)OC[C@@H]3O4)[C@@H]2O1.
What is the InChIKey of (1R,2R,4S,8R,9R,11S)-11-[[(1S,2R,4R,8S,9S,11R)-6,6-dimethyl-3,5,7,10,12,14-hexaoxatetracyclo[9.2.1.02,9.04,8]tetradecan-11-yl]disulfanyl]-6,6-dimethyl-3,5,7,10,12,14-hexaoxatetracyclo[9.2.1.02,9.04,8]tetradecane?
The InChIKey is LVLFKBPXSNIUSK-ZVBRZIDBSA-N. The full InChI is InChI=1S/C20H26O12S2/c1-17(2)27-13-11-9(23-15(13)31-17)7-5-21-19(25-7,29-11)33-34-20-22-6-8(26-20)10-12(30-20)14-16(24-10)32-18(3,4)28-14/h7-16H,5-6H2,1-4H3/t7-,8+,9-,10-,11-,12+,13-,14+,15+,16-,19+,20-/m1/s1.
What are the key properties of (1R,2R,4S,8R,9R,11S)-11-[[(1S,2R,4R,8S,9S,11R)-6,6-dimethyl-3,5,7,10,12,14-hexaoxatetracyclo[9.2.1.02,9.04,8]tetradecan-11-yl]disulfanyl]-6,6-dimethyl-3,5,7,10,12,14-hexaoxatetracyclo[9.2.1.02,9.04,8]tetradecane?
(1R,2R,4S,8R,9R,11S)-11-[[(1S,2R,4R,8S,9S,11R)-6,6-dimethyl-3,5,7,10,12,14-hexaoxatetracyclo[9.2.1.02,9.04,8]tetradecan-11-yl]disulfanyl]-6,6-dimethyl-3,5,7,10,12,14-hexaoxatetracyclo[9.2.1.02,9.04,8]tetradecane has a molecular weight of 522.55 g/mol, XLogP of 0.97, 3 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,8R,9R,11S)-11-[[(1S,2R,4R,8S,9S,11R)-6,6-dimethyl-3,5,7,10,12,14-hexaoxatetracyclo[9.2.1.02,9.04,8]tetradecan-11-yl]disulfanyl]-6,6-dimethyl-3,5,7,10,12,14-hexaoxatetracyclo[9.2.1.02,9.04,8]tetradecane is sourced from PubChem (CID 98509348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).