(4aR,8aR)-7-[[[(4aR,8aR)-4,4-dimethyl-5,6,8a,9-tetrahydro-4aH-benzo[f][1]benzofuran-7-yl]methyldisulfanyl]methyl]-4,4-dimethyl-5,6,8a,9-tetrahydro-4aH-benzo[f][1]benzofuran

C30H38O2S2 — CID 14164422

IUPAC(4aR,8aR)-7-[[[(4aR,8aR)-4,4-dimethyl-5,6,8a,9-tetrahydro-4aH-benzo[f][1]benzofuran-7-yl]methyldisulfanyl]methyl]-4,4-dimethyl-5,6,8a,9-tetrahydro-4aH-benzo[f][1]benzofuran
SMILESCC1(C)c2ccoc2C[C@@H]2C=C(CSSCC3=C[C@H]4Cc5occc5C(C)(C)[C@@H]4CC3)CC[C@H]21
InChIInChI=1S/C30H38O2S2/c1-29(2)23-7-5-19(13-21(23)15-27-25(29)9-11-31-27)17-33-34-18-20-6-8-24-22(14-20)16-28-26(10-12-32-28)30(24,3)4/h9-14,21-24H,5-8,15-18H2,1-4H3/t21-,22-,23+,24+/m0/s1
InChIKeyGSRPFVPTUJOGDD-CJRSTVEYSA-N
MW494.77 g/mol
LogP8.53
Rot. Bonds5

About (4aR,8aR)-7-[[[(4aR,8aR)-4,4-dimethyl-5,6,8a,9-tetrahydro-4aH-benzo[f][1]benzofuran-7-yl]methyldisulfanyl]methyl]-4,4-dimethyl-5,6,8a,9-tetrahydro-4aH-benzo[f][1]benzofuran

(4aR,8aR)-7-[[[(4aR,8aR)-4,4-dimethyl-5,6,8a,9-tetrahydro-4aH-benzo[f][1]benzofuran-7-yl]methyldisulfanyl]methyl]-4,4-dimethyl-5,6,8a,9-tetrahydro-4aH-benzo[f][1]benzofuran (PubChem CID 14164422) has the molecular formula C30H38O2S2 and a molecular weight of 494.77 g/mol. Its IUPAC name is (4aR,8aR)-7-[[[(4aR,8aR)-4,4-dimethyl-5,6,8a,9-tetrahydro-4aH-benzo[f][1]benzofuran-7-yl]methyldisulfanyl]methyl]-4,4-dimethyl-5,6,8a,9-tetrahydro-4aH-benzo[f][1]benzofuran.

Molecular Properties

Compound Name(4aR,8aR)-7-[[[(4aR,8aR)-4,4-dimethyl-5,6,8a,9-tetrahydro-4aH-benzo[f][1]benzofuran-7-yl]methyldisulfanyl]methyl]-4,4-dimethyl-5,6,8a,9-tetrahydro-4aH-benzo[f][1]benzofuran
PubChem CID14164422
Molecular FormulaC30H38O2S2
Molecular Weight494.77 g/mol
Exact Mass494.23
IUPAC Name(4aR,8aR)-7-[[[(4aR,8aR)-4,4-dimethyl-5,6,8a,9-tetrahydro-4aH-benzo[f][1]benzofuran-7-yl]methyldisulfanyl]methyl]-4,4-dimethyl-5,6,8a,9-tetrahydro-4aH-benzo[f][1]benzofuran
SMILESCC1(C)c2ccoc2C[C@@H]2C=C(CSSCC3=C[C@H]4Cc5occc5C(C)(C)[C@@H]4CC3)CC[C@H]21
InChIInChI=1S/C30H38O2S2/c1-29(2)23-7-5-19(13-21(23)15-27-25(29)9-11-31-27)17-33-34-18-20-6-8-24-22(14-20)16-28-26(10-12-32-28)30(24,3)4/h9-14,21-24H,5-8,15-18H2,1-4H3/t21-,22-,23+,24+/m0/s1
InChIKeyGSRPFVPTUJOGDD-CJRSTVEYSA-N
XLogP8.53
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.77
LogP ≤ 58.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-7-[[[(4aR,8aR)-4,4-dimethyl-5,6,8a,9-tetrahydro-4aH-benzo[f][1]benzofuran-7-yl]methyldisulfanyl]methyl]-4,4-dimethyl-5,6,8a,9-tetrahydro-4aH-benzo[f][1]benzofuran?
The IUPAC name of (4aR,8aR)-7-[[[(4aR,8aR)-4,4-dimethyl-5,6,8a,9-tetrahydro-4aH-benzo[f][1]benzofuran-7-yl]methyldisulfanyl]methyl]-4,4-dimethyl-5,6,8a,9-tetrahydro-4aH-benzo[f][1]benzofuran (CID 14164422) is (4aR,8aR)-7-[[[(4aR,8aR)-4,4-dimethyl-5,6,8a,9-tetrahydro-4aH-benzo[f][1]benzofuran-7-yl]methyldisulfanyl]methyl]-4,4-dimethyl-5,6,8a,9-tetrahydro-4aH-benzo[f][1]benzofuran.
What is the SMILES notation for (4aR,8aR)-7-[[[(4aR,8aR)-4,4-dimethyl-5,6,8a,9-tetrahydro-4aH-benzo[f][1]benzofuran-7-yl]methyldisulfanyl]methyl]-4,4-dimethyl-5,6,8a,9-tetrahydro-4aH-benzo[f][1]benzofuran?
The canonical SMILES for (4aR,8aR)-7-[[[(4aR,8aR)-4,4-dimethyl-5,6,8a,9-tetrahydro-4aH-benzo[f][1]benzofuran-7-yl]methyldisulfanyl]methyl]-4,4-dimethyl-5,6,8a,9-tetrahydro-4aH-benzo[f][1]benzofuran is CC1(C)c2ccoc2C[C@@H]2C=C(CSSCC3=C[C@H]4Cc5occc5C(C)(C)[C@@H]4CC3)CC[C@H]21.
What is the InChIKey of (4aR,8aR)-7-[[[(4aR,8aR)-4,4-dimethyl-5,6,8a,9-tetrahydro-4aH-benzo[f][1]benzofuran-7-yl]methyldisulfanyl]methyl]-4,4-dimethyl-5,6,8a,9-tetrahydro-4aH-benzo[f][1]benzofuran?
The InChIKey is GSRPFVPTUJOGDD-CJRSTVEYSA-N. The full InChI is InChI=1S/C30H38O2S2/c1-29(2)23-7-5-19(13-21(23)15-27-25(29)9-11-31-27)17-33-34-18-20-6-8-24-22(14-20)16-28-26(10-12-32-28)30(24,3)4/h9-14,21-24H,5-8,15-18H2,1-4H3/t21-,22-,23+,24+/m0/s1.
What are the key properties of (4aR,8aR)-7-[[[(4aR,8aR)-4,4-dimethyl-5,6,8a,9-tetrahydro-4aH-benzo[f][1]benzofuran-7-yl]methyldisulfanyl]methyl]-4,4-dimethyl-5,6,8a,9-tetrahydro-4aH-benzo[f][1]benzofuran?
(4aR,8aR)-7-[[[(4aR,8aR)-4,4-dimethyl-5,6,8a,9-tetrahydro-4aH-benzo[f][1]benzofuran-7-yl]methyldisulfanyl]methyl]-4,4-dimethyl-5,6,8a,9-tetrahydro-4aH-benzo[f][1]benzofuran has a molecular weight of 494.77 g/mol, XLogP of 8.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-7-[[[(4aR,8aR)-4,4-dimethyl-5,6,8a,9-tetrahydro-4aH-benzo[f][1]benzofuran-7-yl]methyldisulfanyl]methyl]-4,4-dimethyl-5,6,8a,9-tetrahydro-4aH-benzo[f][1]benzofuran is sourced from PubChem (CID 14164422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).