(9bR)-3-(3-ethyl-4-propylcyclohexa-1,3-dien-1-yl)-7-[4-[(Z)-5-methylhept-4-en-2-yl]cyclohexa-1,3-dien-1-yl]-1,2,4a,5a,6,9b-hexahydrodibenzothiophene

C37H50S — CID 89182153

IUPAC(9bR)-3-(3-ethyl-4-propylcyclohexa-1,3-dien-1-yl)-7-[4-[(Z)-5-methylhept-4-en-2-yl]cyclohexa-1,3-dien-1-yl]-1,2,4a,5a,6,9b-hexahydrodibenzothiophene
SMILESCCCC1=C(CC)C=C(C2=CC3SC4CC(C5=CC=C(C(C)C/C=C(/C)CC)CC5)=CC=C4[C@H]3CC2)CC1
InChIInChI=1S/C37H50S/c1-6-9-29-16-17-31(22-27(29)8-3)33-19-21-35-34-20-18-32(23-36(34)38-37(35)24-33)30-14-12-28(13-15-30)26(5)11-10-25(4)7-2/h10,12,14,18,20,22,24,26,35-37H,6-9,11,13,15-17,19,21,23H2,1-5H3/b25-10-/t26?,35-,36?,37?/m1/s1
InChIKeyPHHSMCCPRMJHEI-FXQYJRTBSA-N
MW526.87 g/mol
LogP11.32
Rot. Bonds9

About (9bR)-3-(3-ethyl-4-propylcyclohexa-1,3-dien-1-yl)-7-[4-[(Z)-5-methylhept-4-en-2-yl]cyclohexa-1,3-dien-1-yl]-1,2,4a,5a,6,9b-hexahydrodibenzothiophene

(9bR)-3-(3-ethyl-4-propylcyclohexa-1,3-dien-1-yl)-7-[4-[(Z)-5-methylhept-4-en-2-yl]cyclohexa-1,3-dien-1-yl]-1,2,4a,5a,6,9b-hexahydrodibenzothiophene (PubChem CID 89182153) has the molecular formula C37H50S and a molecular weight of 526.87 g/mol. Its IUPAC name is (9bR)-3-(3-ethyl-4-propylcyclohexa-1,3-dien-1-yl)-7-[4-[(Z)-5-methylhept-4-en-2-yl]cyclohexa-1,3-dien-1-yl]-1,2,4a,5a,6,9b-hexahydrodibenzothiophene.

Molecular Properties

Compound Name(9bR)-3-(3-ethyl-4-propylcyclohexa-1,3-dien-1-yl)-7-[4-[(Z)-5-methylhept-4-en-2-yl]cyclohexa-1,3-dien-1-yl]-1,2,4a,5a,6,9b-hexahydrodibenzothiophene
PubChem CID89182153
Molecular FormulaC37H50S
Molecular Weight526.87 g/mol
Exact Mass526.36
IUPAC Name(9bR)-3-(3-ethyl-4-propylcyclohexa-1,3-dien-1-yl)-7-[4-[(Z)-5-methylhept-4-en-2-yl]cyclohexa-1,3-dien-1-yl]-1,2,4a,5a,6,9b-hexahydrodibenzothiophene
SMILESCCCC1=C(CC)C=C(C2=CC3SC4CC(C5=CC=C(C(C)C/C=C(/C)CC)CC5)=CC=C4[C@H]3CC2)CC1
InChIInChI=1S/C37H50S/c1-6-9-29-16-17-31(22-27(29)8-3)33-19-21-35-34-20-18-32(23-36(34)38-37(35)24-33)30-14-12-28(13-15-30)26(5)11-10-25(4)7-2/h10,12,14,18,20,22,24,26,35-37H,6-9,11,13,15-17,19,21,23H2,1-5H3/b25-10-/t26?,35-,36?,37?/m1/s1
InChIKeyPHHSMCCPRMJHEI-FXQYJRTBSA-N
XLogP11.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.87
LogP ≤ 511.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (9bR)-3-(3-ethyl-4-propylcyclohexa-1,3-dien-1-yl)-7-[4-[(Z)-5-methylhept-4-en-2-yl]cyclohexa-1,3-dien-1-yl]-1,2,4a,5a,6,9b-hexahydrodibenzothiophene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9bR)-3-(3-ethyl-4-propylcyclohexa-1,3-dien-1-yl)-7-[4-[(Z)-5-methylhept-4-en-2-yl]cyclohexa-1,3-dien-1-yl]-1,2,4a,5a,6,9b-hexahydrodibenzothiophene?
The IUPAC name of (9bR)-3-(3-ethyl-4-propylcyclohexa-1,3-dien-1-yl)-7-[4-[(Z)-5-methylhept-4-en-2-yl]cyclohexa-1,3-dien-1-yl]-1,2,4a,5a,6,9b-hexahydrodibenzothiophene (CID 89182153) is (9bR)-3-(3-ethyl-4-propylcyclohexa-1,3-dien-1-yl)-7-[4-[(Z)-5-methylhept-4-en-2-yl]cyclohexa-1,3-dien-1-yl]-1,2,4a,5a,6,9b-hexahydrodibenzothiophene.
What is the SMILES notation for (9bR)-3-(3-ethyl-4-propylcyclohexa-1,3-dien-1-yl)-7-[4-[(Z)-5-methylhept-4-en-2-yl]cyclohexa-1,3-dien-1-yl]-1,2,4a,5a,6,9b-hexahydrodibenzothiophene?
The canonical SMILES for (9bR)-3-(3-ethyl-4-propylcyclohexa-1,3-dien-1-yl)-7-[4-[(Z)-5-methylhept-4-en-2-yl]cyclohexa-1,3-dien-1-yl]-1,2,4a,5a,6,9b-hexahydrodibenzothiophene is CCCC1=C(CC)C=C(C2=CC3SC4CC(C5=CC=C(C(C)C/C=C(/C)CC)CC5)=CC=C4[C@H]3CC2)CC1.
What is the InChIKey of (9bR)-3-(3-ethyl-4-propylcyclohexa-1,3-dien-1-yl)-7-[4-[(Z)-5-methylhept-4-en-2-yl]cyclohexa-1,3-dien-1-yl]-1,2,4a,5a,6,9b-hexahydrodibenzothiophene?
The InChIKey is PHHSMCCPRMJHEI-FXQYJRTBSA-N. The full InChI is InChI=1S/C37H50S/c1-6-9-29-16-17-31(22-27(29)8-3)33-19-21-35-34-20-18-32(23-36(34)38-37(35)24-33)30-14-12-28(13-15-30)26(5)11-10-25(4)7-2/h10,12,14,18,20,22,24,26,35-37H,6-9,11,13,15-17,19,21,23H2,1-5H3/b25-10-/t26?,35-,36?,37?/m1/s1.
What are the key properties of (9bR)-3-(3-ethyl-4-propylcyclohexa-1,3-dien-1-yl)-7-[4-[(Z)-5-methylhept-4-en-2-yl]cyclohexa-1,3-dien-1-yl]-1,2,4a,5a,6,9b-hexahydrodibenzothiophene?
(9bR)-3-(3-ethyl-4-propylcyclohexa-1,3-dien-1-yl)-7-[4-[(Z)-5-methylhept-4-en-2-yl]cyclohexa-1,3-dien-1-yl]-1,2,4a,5a,6,9b-hexahydrodibenzothiophene has a molecular weight of 526.87 g/mol, XLogP of 11.32, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (9bR)-3-(3-ethyl-4-propylcyclohexa-1,3-dien-1-yl)-7-[4-[(Z)-5-methylhept-4-en-2-yl]cyclohexa-1,3-dien-1-yl]-1,2,4a,5a,6,9b-hexahydrodibenzothiophene is sourced from PubChem (CID 89182153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).