(1R,7S,7aR)-3,3-bis(methoxymethyl)-1-methyl-7-[(Z)-oct-1-en-3-ynyl]-1,2,3a,4,5,6,7,7a-octahydroindene

C22H36O2 — CID 101436405

IUPAC(1R,7S,7aR)-3,3-bis(methoxymethyl)-1-methyl-7-[(Z)-oct-1-en-3-ynyl]-1,2,3a,4,5,6,7,7a-octahydroindene
SMILESCCCCC#C/C=C\[C@@H]1CCCC2[C@@H]1[C@H](C)CC2(COC)COC
InChIInChI=1S/C22H36O2/c1-5-6-7-8-9-10-12-19-13-11-14-20-21(19)18(2)15-22(20,16-23-3)17-24-4/h10,12,18-21H,5-7,11,13-17H2,1-4H3/b12-10-/t18-,19-,20?,21-/m1/s1
InChIKeyLIRVUGLQDZALKE-ZERYJPFRSA-N
MW332.53 g/mol
LogP5.09
Rot. Bonds7

About (1R,7S,7aR)-3,3-bis(methoxymethyl)-1-methyl-7-[(Z)-oct-1-en-3-ynyl]-1,2,3a,4,5,6,7,7a-octahydroindene

(1R,7S,7aR)-3,3-bis(methoxymethyl)-1-methyl-7-[(Z)-oct-1-en-3-ynyl]-1,2,3a,4,5,6,7,7a-octahydroindene (PubChem CID 101436405) has the molecular formula C22H36O2 and a molecular weight of 332.53 g/mol. Its IUPAC name is (1R,7S,7aR)-3,3-bis(methoxymethyl)-1-methyl-7-[(Z)-oct-1-en-3-ynyl]-1,2,3a,4,5,6,7,7a-octahydroindene.

Molecular Properties

Compound Name(1R,7S,7aR)-3,3-bis(methoxymethyl)-1-methyl-7-[(Z)-oct-1-en-3-ynyl]-1,2,3a,4,5,6,7,7a-octahydroindene
PubChem CID101436405
Molecular FormulaC22H36O2
Molecular Weight332.53 g/mol
Exact Mass332.27
IUPAC Name(1R,7S,7aR)-3,3-bis(methoxymethyl)-1-methyl-7-[(Z)-oct-1-en-3-ynyl]-1,2,3a,4,5,6,7,7a-octahydroindene
SMILESCCCCC#C/C=C\[C@@H]1CCCC2[C@@H]1[C@H](C)CC2(COC)COC
InChIInChI=1S/C22H36O2/c1-5-6-7-8-9-10-12-19-13-11-14-20-21(19)18(2)15-22(20,16-23-3)17-24-4/h10,12,18-21H,5-7,11,13-17H2,1-4H3/b12-10-/t18-,19-,20?,21-/m1/s1
InChIKeyLIRVUGLQDZALKE-ZERYJPFRSA-N
XLogP5.09
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.53
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,7S,7aR)-3,3-bis(methoxymethyl)-1-methyl-7-[(Z)-oct-1-en-3-ynyl]-1,2,3a,4,5,6,7,7a-octahydroindene?
The IUPAC name of (1R,7S,7aR)-3,3-bis(methoxymethyl)-1-methyl-7-[(Z)-oct-1-en-3-ynyl]-1,2,3a,4,5,6,7,7a-octahydroindene (CID 101436405) is (1R,7S,7aR)-3,3-bis(methoxymethyl)-1-methyl-7-[(Z)-oct-1-en-3-ynyl]-1,2,3a,4,5,6,7,7a-octahydroindene.
What is the SMILES notation for (1R,7S,7aR)-3,3-bis(methoxymethyl)-1-methyl-7-[(Z)-oct-1-en-3-ynyl]-1,2,3a,4,5,6,7,7a-octahydroindene?
The canonical SMILES for (1R,7S,7aR)-3,3-bis(methoxymethyl)-1-methyl-7-[(Z)-oct-1-en-3-ynyl]-1,2,3a,4,5,6,7,7a-octahydroindene is CCCCC#C/C=C\[C@@H]1CCCC2[C@@H]1[C@H](C)CC2(COC)COC.
What is the InChIKey of (1R,7S,7aR)-3,3-bis(methoxymethyl)-1-methyl-7-[(Z)-oct-1-en-3-ynyl]-1,2,3a,4,5,6,7,7a-octahydroindene?
The InChIKey is LIRVUGLQDZALKE-ZERYJPFRSA-N. The full InChI is InChI=1S/C22H36O2/c1-5-6-7-8-9-10-12-19-13-11-14-20-21(19)18(2)15-22(20,16-23-3)17-24-4/h10,12,18-21H,5-7,11,13-17H2,1-4H3/b12-10-/t18-,19-,20?,21-/m1/s1.
What are the key properties of (1R,7S,7aR)-3,3-bis(methoxymethyl)-1-methyl-7-[(Z)-oct-1-en-3-ynyl]-1,2,3a,4,5,6,7,7a-octahydroindene?
(1R,7S,7aR)-3,3-bis(methoxymethyl)-1-methyl-7-[(Z)-oct-1-en-3-ynyl]-1,2,3a,4,5,6,7,7a-octahydroindene has a molecular weight of 332.53 g/mol, XLogP of 5.09, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S,7aR)-3,3-bis(methoxymethyl)-1-methyl-7-[(Z)-oct-1-en-3-ynyl]-1,2,3a,4,5,6,7,7a-octahydroindene is sourced from PubChem (CID 101436405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).