tetrakis((4aR,8aS)-4,4,7-trimethyl-5,6,8a,9-tetrahydro-4aH-benzo[f][1]benzofuran);sulfane

C60H84O4S2 — CID 173389079

IUPACtetrakis((4aR,8aS)-4,4,7-trimethyl-5,6,8a,9-tetrahydro-4aH-benzo[f][1]benzofuran);sulfane
SMILESCC1=C[C@@H]2Cc3occc3C(C)(C)[C@@H]2CC1.CC1=C[C@@H]2Cc3occc3C(C)(C)[C@@H]2CC1.CC1=C[C@@H]2Cc3occc3C(C)(C)[C@@H]2CC1.CC1=C[C@@H]2Cc3occc3C(C)(C)[C@@H]2CC1.S.S
InChIInChI=1S/4C15H20O.2H2S/c4*1-10-4-5-12-11(8-10)9-14-13(6-7-16-14)15(12,2)3;;/h4*6-8,11-12H,4-5,9H2,1-3H3;2*1H2/t4*11-,12-;;/m1111../s1
InChIKeyMABUJMCSVRXVOQ-JWDVLZBCSA-N
MW933.46 g/mol
LogP16.57
Rot. Bonds

About tetrakis((4aR,8aS)-4,4,7-trimethyl-5,6,8a,9-tetrahydro-4aH-benzo[f][1]benzofuran);sulfane

tetrakis((4aR,8aS)-4,4,7-trimethyl-5,6,8a,9-tetrahydro-4aH-benzo[f][1]benzofuran);sulfane (PubChem CID 173389079) has the molecular formula C60H84O4S2 and a molecular weight of 933.46 g/mol. Its IUPAC name is tetrakis((4aR,8aS)-4,4,7-trimethyl-5,6,8a,9-tetrahydro-4aH-benzo[f][1]benzofuran);sulfane.

Molecular Properties

Compound Nametetrakis((4aR,8aS)-4,4,7-trimethyl-5,6,8a,9-tetrahydro-4aH-benzo[f][1]benzofuran);sulfane
PubChem CID173389079
Molecular FormulaC60H84O4S2
Molecular Weight933.46 g/mol
Exact Mass932.58
IUPAC Nametetrakis((4aR,8aS)-4,4,7-trimethyl-5,6,8a,9-tetrahydro-4aH-benzo[f][1]benzofuran);sulfane
SMILESCC1=C[C@@H]2Cc3occc3C(C)(C)[C@@H]2CC1.CC1=C[C@@H]2Cc3occc3C(C)(C)[C@@H]2CC1.CC1=C[C@@H]2Cc3occc3C(C)(C)[C@@H]2CC1.CC1=C[C@@H]2Cc3occc3C(C)(C)[C@@H]2CC1.S.S
InChIInChI=1S/4C15H20O.2H2S/c4*1-10-4-5-12-11(8-10)9-14-13(6-7-16-14)15(12,2)3;;/h4*6-8,11-12H,4-5,9H2,1-3H3;2*1H2/t4*11-,12-;;/m1111../s1
InChIKeyMABUJMCSVRXVOQ-JWDVLZBCSA-N
XLogP16.57
TPSA52.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500933.46
LogP ≤ 516.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tetrakis((4aR,8aS)-4,4,7-trimethyl-5,6,8a,9-tetrahydro-4aH-benzo[f][1]benzofuran);sulfane with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tetrakis((4aR,8aS)-4,4,7-trimethyl-5,6,8a,9-tetrahydro-4aH-benzo[f][1]benzofuran);sulfane?
The IUPAC name of tetrakis((4aR,8aS)-4,4,7-trimethyl-5,6,8a,9-tetrahydro-4aH-benzo[f][1]benzofuran);sulfane (CID 173389079) is tetrakis((4aR,8aS)-4,4,7-trimethyl-5,6,8a,9-tetrahydro-4aH-benzo[f][1]benzofuran);sulfane.
What is the SMILES notation for tetrakis((4aR,8aS)-4,4,7-trimethyl-5,6,8a,9-tetrahydro-4aH-benzo[f][1]benzofuran);sulfane?
The canonical SMILES for tetrakis((4aR,8aS)-4,4,7-trimethyl-5,6,8a,9-tetrahydro-4aH-benzo[f][1]benzofuran);sulfane is CC1=C[C@@H]2Cc3occc3C(C)(C)[C@@H]2CC1.CC1=C[C@@H]2Cc3occc3C(C)(C)[C@@H]2CC1.CC1=C[C@@H]2Cc3occc3C(C)(C)[C@@H]2CC1.CC1=C[C@@H]2Cc3occc3C(C)(C)[C@@H]2CC1.S.S.
What is the InChIKey of tetrakis((4aR,8aS)-4,4,7-trimethyl-5,6,8a,9-tetrahydro-4aH-benzo[f][1]benzofuran);sulfane?
The InChIKey is MABUJMCSVRXVOQ-JWDVLZBCSA-N. The full InChI is InChI=1S/4C15H20O.2H2S/c4*1-10-4-5-12-11(8-10)9-14-13(6-7-16-14)15(12,2)3;;/h4*6-8,11-12H,4-5,9H2,1-3H3;2*1H2/t4*11-,12-;;/m1111../s1.
What are the key properties of tetrakis((4aR,8aS)-4,4,7-trimethyl-5,6,8a,9-tetrahydro-4aH-benzo[f][1]benzofuran);sulfane?
tetrakis((4aR,8aS)-4,4,7-trimethyl-5,6,8a,9-tetrahydro-4aH-benzo[f][1]benzofuran);sulfane has a molecular weight of 933.46 g/mol, XLogP of 16.57, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis((4aR,8aS)-4,4,7-trimethyl-5,6,8a,9-tetrahydro-4aH-benzo[f][1]benzofuran);sulfane is sourced from PubChem (CID 173389079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).