2-[2-[(1S,3aS,4R,5S,7aS)-1-(methoxymethoxy)-7a-methyl-5-prop-1-en-2-yl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]ethyl]-1,3-dithiolane

C20H34O2S2 — CID 134878638

IUPAC2-[2-[(1S,3aS,4R,5S,7aS)-1-(methoxymethoxy)-7a-methyl-5-prop-1-en-2-yl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]ethyl]-1,3-dithiolane
SMILESC=C(C)[C@H]1CC[C@]2(C)[C@@H](OCOC)CC[C@H]2[C@@H]1CCC1SCCS1
InChIInChI=1S/C20H34O2S2/c1-14(2)15-9-10-20(3)17(6-7-18(20)22-13-21-4)16(15)5-8-19-23-11-12-24-19/h15-19H,1,5-13H2,2-4H3/t15-,16-,17+,18+,20+/m1/s1
InChIKeyBLZRFMPPLIWDJW-JGLNRKDHSA-N
MW370.62 g/mol
LogP5.58
Rot. Bonds7

About 2-[2-[(1S,3aS,4R,5S,7aS)-1-(methoxymethoxy)-7a-methyl-5-prop-1-en-2-yl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]ethyl]-1,3-dithiolane

2-[2-[(1S,3aS,4R,5S,7aS)-1-(methoxymethoxy)-7a-methyl-5-prop-1-en-2-yl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]ethyl]-1,3-dithiolane (PubChem CID 134878638) has the molecular formula C20H34O2S2 and a molecular weight of 370.62 g/mol. Its IUPAC name is 2-[2-[(1S,3aS,4R,5S,7aS)-1-(methoxymethoxy)-7a-methyl-5-prop-1-en-2-yl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]ethyl]-1,3-dithiolane.

Molecular Properties

Compound Name2-[2-[(1S,3aS,4R,5S,7aS)-1-(methoxymethoxy)-7a-methyl-5-prop-1-en-2-yl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]ethyl]-1,3-dithiolane
PubChem CID134878638
Molecular FormulaC20H34O2S2
Molecular Weight370.62 g/mol
Exact Mass370.20
IUPAC Name2-[2-[(1S,3aS,4R,5S,7aS)-1-(methoxymethoxy)-7a-methyl-5-prop-1-en-2-yl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]ethyl]-1,3-dithiolane
SMILESC=C(C)[C@H]1CC[C@]2(C)[C@@H](OCOC)CC[C@H]2[C@@H]1CCC1SCCS1
InChIInChI=1S/C20H34O2S2/c1-14(2)15-9-10-20(3)17(6-7-18(20)22-13-21-4)16(15)5-8-19-23-11-12-24-19/h15-19H,1,5-13H2,2-4H3/t15-,16-,17+,18+,20+/m1/s1
InChIKeyBLZRFMPPLIWDJW-JGLNRKDHSA-N
XLogP5.58
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.62
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1S,3aS,4R,5S,7aS)-1-(methoxymethoxy)-7a-methyl-5-prop-1-en-2-yl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]ethyl]-1,3-dithiolane?
The IUPAC name of 2-[2-[(1S,3aS,4R,5S,7aS)-1-(methoxymethoxy)-7a-methyl-5-prop-1-en-2-yl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]ethyl]-1,3-dithiolane (CID 134878638) is 2-[2-[(1S,3aS,4R,5S,7aS)-1-(methoxymethoxy)-7a-methyl-5-prop-1-en-2-yl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]ethyl]-1,3-dithiolane.
What is the SMILES notation for 2-[2-[(1S,3aS,4R,5S,7aS)-1-(methoxymethoxy)-7a-methyl-5-prop-1-en-2-yl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]ethyl]-1,3-dithiolane?
The canonical SMILES for 2-[2-[(1S,3aS,4R,5S,7aS)-1-(methoxymethoxy)-7a-methyl-5-prop-1-en-2-yl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]ethyl]-1,3-dithiolane is C=C(C)[C@H]1CC[C@]2(C)[C@@H](OCOC)CC[C@H]2[C@@H]1CCC1SCCS1.
What is the InChIKey of 2-[2-[(1S,3aS,4R,5S,7aS)-1-(methoxymethoxy)-7a-methyl-5-prop-1-en-2-yl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]ethyl]-1,3-dithiolane?
The InChIKey is BLZRFMPPLIWDJW-JGLNRKDHSA-N. The full InChI is InChI=1S/C20H34O2S2/c1-14(2)15-9-10-20(3)17(6-7-18(20)22-13-21-4)16(15)5-8-19-23-11-12-24-19/h15-19H,1,5-13H2,2-4H3/t15-,16-,17+,18+,20+/m1/s1.
What are the key properties of 2-[2-[(1S,3aS,4R,5S,7aS)-1-(methoxymethoxy)-7a-methyl-5-prop-1-en-2-yl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]ethyl]-1,3-dithiolane?
2-[2-[(1S,3aS,4R,5S,7aS)-1-(methoxymethoxy)-7a-methyl-5-prop-1-en-2-yl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]ethyl]-1,3-dithiolane has a molecular weight of 370.62 g/mol, XLogP of 5.58, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1S,3aS,4R,5S,7aS)-1-(methoxymethoxy)-7a-methyl-5-prop-1-en-2-yl-1,2,3,3a,4,5,6,7-octahydroinden-4-yl]ethyl]-1,3-dithiolane is sourced from PubChem (CID 134878638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).