1-[(3Z,5E)-5-ethylidene-10,15-dimethyl-13-methylidene-9-(2-sulfanylethyl)-6,21-dioxabicyclo[15.3.1]henicosa-3,19-dien-7-yl]butane-1-thiol

C30H50O2S2 — CID 145476046

IUPAC1-[(3Z,5E)-5-ethylidene-10,15-dimethyl-13-methylidene-9-(2-sulfanylethyl)-6,21-dioxabicyclo[15.3.1]henicosa-3,19-dien-7-yl]butane-1-thiol
SMILESC=C1CCC(C)C(CCS)CC(C(S)CCC)OC(=C/C)/C=C\CC2C=CCC(CC(C)C1)O2
InChIInChI=1S/C30H50O2S2/c1-6-10-30(34)29-21-25(17-18-33)24(5)16-15-22(3)19-23(4)20-28-14-9-13-27(31-28)12-8-11-26(7-2)32-29/h7-9,11,13,23-25,27-30,33-34H,3,6,10,12,14-21H2,1-2,4-5H3/b11-8-,26-7+
InChIKeyUPGOYKXHJZNBPU-RISZSPQPSA-N
MW506.86 g/mol
LogP8.76
Rot. Bonds5

About 1-[(3Z,5E)-5-ethylidene-10,15-dimethyl-13-methylidene-9-(2-sulfanylethyl)-6,21-dioxabicyclo[15.3.1]henicosa-3,19-dien-7-yl]butane-1-thiol

1-[(3Z,5E)-5-ethylidene-10,15-dimethyl-13-methylidene-9-(2-sulfanylethyl)-6,21-dioxabicyclo[15.3.1]henicosa-3,19-dien-7-yl]butane-1-thiol (PubChem CID 145476046) has the molecular formula C30H50O2S2 and a molecular weight of 506.86 g/mol. Its IUPAC name is 1-[(3Z,5E)-5-ethylidene-10,15-dimethyl-13-methylidene-9-(2-sulfanylethyl)-6,21-dioxabicyclo[15.3.1]henicosa-3,19-dien-7-yl]butane-1-thiol.

Molecular Properties

Compound Name1-[(3Z,5E)-5-ethylidene-10,15-dimethyl-13-methylidene-9-(2-sulfanylethyl)-6,21-dioxabicyclo[15.3.1]henicosa-3,19-dien-7-yl]butane-1-thiol
PubChem CID145476046
Molecular FormulaC30H50O2S2
Molecular Weight506.86 g/mol
Exact Mass506.33
IUPAC Name1-[(3Z,5E)-5-ethylidene-10,15-dimethyl-13-methylidene-9-(2-sulfanylethyl)-6,21-dioxabicyclo[15.3.1]henicosa-3,19-dien-7-yl]butane-1-thiol
SMILESC=C1CCC(C)C(CCS)CC(C(S)CCC)OC(=C/C)/C=C\CC2C=CCC(CC(C)C1)O2
InChIInChI=1S/C30H50O2S2/c1-6-10-30(34)29-21-25(17-18-33)24(5)16-15-22(3)19-23(4)20-28-14-9-13-27(31-28)12-8-11-26(7-2)32-29/h7-9,11,13,23-25,27-30,33-34H,3,6,10,12,14-21H2,1-2,4-5H3/b11-8-,26-7+
InChIKeyUPGOYKXHJZNBPU-RISZSPQPSA-N
XLogP8.76
TPSA18.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.86
LogP ≤ 58.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3Z,5E)-5-ethylidene-10,15-dimethyl-13-methylidene-9-(2-sulfanylethyl)-6,21-dioxabicyclo[15.3.1]henicosa-3,19-dien-7-yl]butane-1-thiol?
The IUPAC name of 1-[(3Z,5E)-5-ethylidene-10,15-dimethyl-13-methylidene-9-(2-sulfanylethyl)-6,21-dioxabicyclo[15.3.1]henicosa-3,19-dien-7-yl]butane-1-thiol (CID 145476046) is 1-[(3Z,5E)-5-ethylidene-10,15-dimethyl-13-methylidene-9-(2-sulfanylethyl)-6,21-dioxabicyclo[15.3.1]henicosa-3,19-dien-7-yl]butane-1-thiol.
What is the SMILES notation for 1-[(3Z,5E)-5-ethylidene-10,15-dimethyl-13-methylidene-9-(2-sulfanylethyl)-6,21-dioxabicyclo[15.3.1]henicosa-3,19-dien-7-yl]butane-1-thiol?
The canonical SMILES for 1-[(3Z,5E)-5-ethylidene-10,15-dimethyl-13-methylidene-9-(2-sulfanylethyl)-6,21-dioxabicyclo[15.3.1]henicosa-3,19-dien-7-yl]butane-1-thiol is C=C1CCC(C)C(CCS)CC(C(S)CCC)OC(=C/C)/C=C\CC2C=CCC(CC(C)C1)O2.
What is the InChIKey of 1-[(3Z,5E)-5-ethylidene-10,15-dimethyl-13-methylidene-9-(2-sulfanylethyl)-6,21-dioxabicyclo[15.3.1]henicosa-3,19-dien-7-yl]butane-1-thiol?
The InChIKey is UPGOYKXHJZNBPU-RISZSPQPSA-N. The full InChI is InChI=1S/C30H50O2S2/c1-6-10-30(34)29-21-25(17-18-33)24(5)16-15-22(3)19-23(4)20-28-14-9-13-27(31-28)12-8-11-26(7-2)32-29/h7-9,11,13,23-25,27-30,33-34H,3,6,10,12,14-21H2,1-2,4-5H3/b11-8-,26-7+.
What are the key properties of 1-[(3Z,5E)-5-ethylidene-10,15-dimethyl-13-methylidene-9-(2-sulfanylethyl)-6,21-dioxabicyclo[15.3.1]henicosa-3,19-dien-7-yl]butane-1-thiol?
1-[(3Z,5E)-5-ethylidene-10,15-dimethyl-13-methylidene-9-(2-sulfanylethyl)-6,21-dioxabicyclo[15.3.1]henicosa-3,19-dien-7-yl]butane-1-thiol has a molecular weight of 506.86 g/mol, XLogP of 8.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3Z,5E)-5-ethylidene-10,15-dimethyl-13-methylidene-9-(2-sulfanylethyl)-6,21-dioxabicyclo[15.3.1]henicosa-3,19-dien-7-yl]butane-1-thiol is sourced from PubChem (CID 145476046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).