[(8S)-8-[(3E,5E)-4,6-dimethoxyhexa-1,3,5-trien-2-yl]-4a-methyl-5-propan-2-yl-6,7,8,8a-tetrahydro-5H-benzo[f][1,3]benzodioxol-6-yl]methyl formate

C25H34O6 — CID 143395774

IUPAC[(8S)-8-[(3E,5E)-4,6-dimethoxyhexa-1,3,5-trien-2-yl]-4a-methyl-5-propan-2-yl-6,7,8,8a-tetrahydro-5H-benzo[f][1,3]benzodioxol-6-yl]methyl formate
SMILESC=C(/C=C(\C=C\OC)OC)[C@H]1CC(COC=O)C(C(C)C)C2(C)C=C3OCOC3=CC12
InChIInChI=1S/C25H34O6/c1-16(2)24-18(13-29-14-26)10-20(17(3)9-19(28-6)7-8-27-5)21-11-22-23(31-15-30-22)12-25(21,24)4/h7-9,11-12,14,16,18,20-21,24H,3,10,13,15H2,1-2,4-6H3/b8-7+,19-9+/t18?,20-,21?,24?,25?/m1/s1
InChIKeyNHZWHBLCOHPSRB-VJIKWBCFSA-N
MW430.54 g/mol
LogP4.72
Rot. Bonds9

About [(8S)-8-[(3E,5E)-4,6-dimethoxyhexa-1,3,5-trien-2-yl]-4a-methyl-5-propan-2-yl-6,7,8,8a-tetrahydro-5H-benzo[f][1,3]benzodioxol-6-yl]methyl formate

[(8S)-8-[(3E,5E)-4,6-dimethoxyhexa-1,3,5-trien-2-yl]-4a-methyl-5-propan-2-yl-6,7,8,8a-tetrahydro-5H-benzo[f][1,3]benzodioxol-6-yl]methyl formate (PubChem CID 143395774) has the molecular formula C25H34O6 and a molecular weight of 430.54 g/mol. Its IUPAC name is [(8S)-8-[(3E,5E)-4,6-dimethoxyhexa-1,3,5-trien-2-yl]-4a-methyl-5-propan-2-yl-6,7,8,8a-tetrahydro-5H-benzo[f][1,3]benzodioxol-6-yl]methyl formate.

Molecular Properties

Compound Name[(8S)-8-[(3E,5E)-4,6-dimethoxyhexa-1,3,5-trien-2-yl]-4a-methyl-5-propan-2-yl-6,7,8,8a-tetrahydro-5H-benzo[f][1,3]benzodioxol-6-yl]methyl formate
PubChem CID143395774
Molecular FormulaC25H34O6
Molecular Weight430.54 g/mol
Exact Mass430.24
IUPAC Name[(8S)-8-[(3E,5E)-4,6-dimethoxyhexa-1,3,5-trien-2-yl]-4a-methyl-5-propan-2-yl-6,7,8,8a-tetrahydro-5H-benzo[f][1,3]benzodioxol-6-yl]methyl formate
SMILESC=C(/C=C(\C=C\OC)OC)[C@H]1CC(COC=O)C(C(C)C)C2(C)C=C3OCOC3=CC12
InChIInChI=1S/C25H34O6/c1-16(2)24-18(13-29-14-26)10-20(17(3)9-19(28-6)7-8-27-5)21-11-22-23(31-15-30-22)12-25(21,24)4/h7-9,11-12,14,16,18,20-21,24H,3,10,13,15H2,1-2,4-6H3/b8-7+,19-9+/t18?,20-,21?,24?,25?/m1/s1
InChIKeyNHZWHBLCOHPSRB-VJIKWBCFSA-N
XLogP4.72
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.54
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(8S)-8-[(3E,5E)-4,6-dimethoxyhexa-1,3,5-trien-2-yl]-4a-methyl-5-propan-2-yl-6,7,8,8a-tetrahydro-5H-benzo[f][1,3]benzodioxol-6-yl]methyl formate?
The IUPAC name of [(8S)-8-[(3E,5E)-4,6-dimethoxyhexa-1,3,5-trien-2-yl]-4a-methyl-5-propan-2-yl-6,7,8,8a-tetrahydro-5H-benzo[f][1,3]benzodioxol-6-yl]methyl formate (CID 143395774) is [(8S)-8-[(3E,5E)-4,6-dimethoxyhexa-1,3,5-trien-2-yl]-4a-methyl-5-propan-2-yl-6,7,8,8a-tetrahydro-5H-benzo[f][1,3]benzodioxol-6-yl]methyl formate.
What is the SMILES notation for [(8S)-8-[(3E,5E)-4,6-dimethoxyhexa-1,3,5-trien-2-yl]-4a-methyl-5-propan-2-yl-6,7,8,8a-tetrahydro-5H-benzo[f][1,3]benzodioxol-6-yl]methyl formate?
The canonical SMILES for [(8S)-8-[(3E,5E)-4,6-dimethoxyhexa-1,3,5-trien-2-yl]-4a-methyl-5-propan-2-yl-6,7,8,8a-tetrahydro-5H-benzo[f][1,3]benzodioxol-6-yl]methyl formate is C=C(/C=C(\C=C\OC)OC)[C@H]1CC(COC=O)C(C(C)C)C2(C)C=C3OCOC3=CC12.
What is the InChIKey of [(8S)-8-[(3E,5E)-4,6-dimethoxyhexa-1,3,5-trien-2-yl]-4a-methyl-5-propan-2-yl-6,7,8,8a-tetrahydro-5H-benzo[f][1,3]benzodioxol-6-yl]methyl formate?
The InChIKey is NHZWHBLCOHPSRB-VJIKWBCFSA-N. The full InChI is InChI=1S/C25H34O6/c1-16(2)24-18(13-29-14-26)10-20(17(3)9-19(28-6)7-8-27-5)21-11-22-23(31-15-30-22)12-25(21,24)4/h7-9,11-12,14,16,18,20-21,24H,3,10,13,15H2,1-2,4-6H3/b8-7+,19-9+/t18?,20-,21?,24?,25?/m1/s1.
What are the key properties of [(8S)-8-[(3E,5E)-4,6-dimethoxyhexa-1,3,5-trien-2-yl]-4a-methyl-5-propan-2-yl-6,7,8,8a-tetrahydro-5H-benzo[f][1,3]benzodioxol-6-yl]methyl formate?
[(8S)-8-[(3E,5E)-4,6-dimethoxyhexa-1,3,5-trien-2-yl]-4a-methyl-5-propan-2-yl-6,7,8,8a-tetrahydro-5H-benzo[f][1,3]benzodioxol-6-yl]methyl formate has a molecular weight of 430.54 g/mol, XLogP of 4.72, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(8S)-8-[(3E,5E)-4,6-dimethoxyhexa-1,3,5-trien-2-yl]-4a-methyl-5-propan-2-yl-6,7,8,8a-tetrahydro-5H-benzo[f][1,3]benzodioxol-6-yl]methyl formate is sourced from PubChem (CID 143395774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).