(6aR,10aR)-6,6,9-trimethyl-1-methylsulfanyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene

C22H32OS — CID 46232577

IUPAC(6aR,10aR)-6,6,9-trimethyl-1-methylsulfanyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene
SMILESCCCCCc1cc2c(c(SC)c1)[C@@H]1C=C(C)CC[C@H]1C(C)(C)O2
InChIInChI=1S/C22H32OS/c1-6-7-8-9-16-13-19-21(20(14-16)24-5)17-12-15(2)10-11-18(17)22(3,4)23-19/h12-14,17-18H,6-11H2,1-5H3/t17-,18-/m1/s1
InChIKeyJZZNBOHHRBHVLJ-QZTJIDSGSA-N
MW344.56 g/mol
LogP6.75
Rot. Bonds5

About (6aR,10aR)-6,6,9-trimethyl-1-methylsulfanyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene

(6aR,10aR)-6,6,9-trimethyl-1-methylsulfanyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene (PubChem CID 46232577) has the molecular formula C22H32OS and a molecular weight of 344.56 g/mol. Its IUPAC name is (6aR,10aR)-6,6,9-trimethyl-1-methylsulfanyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene.

Molecular Properties

Compound Name(6aR,10aR)-6,6,9-trimethyl-1-methylsulfanyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene
PubChem CID46232577
Molecular FormulaC22H32OS
Molecular Weight344.56 g/mol
Exact Mass344.22
IUPAC Name(6aR,10aR)-6,6,9-trimethyl-1-methylsulfanyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene
SMILESCCCCCc1cc2c(c(SC)c1)[C@@H]1C=C(C)CC[C@H]1C(C)(C)O2
InChIInChI=1S/C22H32OS/c1-6-7-8-9-16-13-19-21(20(14-16)24-5)17-12-15(2)10-11-18(17)22(3,4)23-19/h12-14,17-18H,6-11H2,1-5H3/t17-,18-/m1/s1
InChIKeyJZZNBOHHRBHVLJ-QZTJIDSGSA-N
XLogP6.75
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.56
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6aR,10aR)-6,6,9-trimethyl-1-methylsulfanyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene?
The IUPAC name of (6aR,10aR)-6,6,9-trimethyl-1-methylsulfanyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene (CID 46232577) is (6aR,10aR)-6,6,9-trimethyl-1-methylsulfanyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene.
What is the SMILES notation for (6aR,10aR)-6,6,9-trimethyl-1-methylsulfanyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene?
The canonical SMILES for (6aR,10aR)-6,6,9-trimethyl-1-methylsulfanyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene is CCCCCc1cc2c(c(SC)c1)[C@@H]1C=C(C)CC[C@H]1C(C)(C)O2.
What is the InChIKey of (6aR,10aR)-6,6,9-trimethyl-1-methylsulfanyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene?
The InChIKey is JZZNBOHHRBHVLJ-QZTJIDSGSA-N. The full InChI is InChI=1S/C22H32OS/c1-6-7-8-9-16-13-19-21(20(14-16)24-5)17-12-15(2)10-11-18(17)22(3,4)23-19/h12-14,17-18H,6-11H2,1-5H3/t17-,18-/m1/s1.
What are the key properties of (6aR,10aR)-6,6,9-trimethyl-1-methylsulfanyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene?
(6aR,10aR)-6,6,9-trimethyl-1-methylsulfanyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene has a molecular weight of 344.56 g/mol, XLogP of 6.75, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,10aR)-6,6,9-trimethyl-1-methylsulfanyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromene is sourced from PubChem (CID 46232577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).