2-[2-[(1R,2R,5S,8aS)-1,2,5-trimethyl-5-(4-methylpent-4-enyl)-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethoxy]oxane

C26H44O2 — CID 10739044

IUPAC2-[2-[(1R,2R,5S,8aS)-1,2,5-trimethyl-5-(4-methylpent-4-enyl)-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethoxy]oxane
SMILESC=C(C)CCC[C@]1(C)CCC[C@@H]2C1=CC[C@@H](C)[C@@]2(C)CCOC1CCCCO1
InChIInChI=1S/C26H44O2/c1-20(2)10-8-15-25(4)16-9-11-23-22(25)14-13-21(3)26(23,5)17-19-28-24-12-6-7-18-27-24/h14,21,23-24H,1,6-13,15-19H2,2-5H3/t21-,23-,24?,25-,26-/m1/s1
InChIKeyDCQQTJXCRMXBDM-XFFIXLSBSA-N
MW388.64 g/mol
LogP7.45
Rot. Bonds8

About 2-[2-[(1R,2R,5S,8aS)-1,2,5-trimethyl-5-(4-methylpent-4-enyl)-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethoxy]oxane

2-[2-[(1R,2R,5S,8aS)-1,2,5-trimethyl-5-(4-methylpent-4-enyl)-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethoxy]oxane (PubChem CID 10739044) has the molecular formula C26H44O2 and a molecular weight of 388.64 g/mol. Its IUPAC name is 2-[2-[(1R,2R,5S,8aS)-1,2,5-trimethyl-5-(4-methylpent-4-enyl)-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethoxy]oxane.

Molecular Properties

Compound Name2-[2-[(1R,2R,5S,8aS)-1,2,5-trimethyl-5-(4-methylpent-4-enyl)-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethoxy]oxane
PubChem CID10739044
Molecular FormulaC26H44O2
Molecular Weight388.64 g/mol
Exact Mass388.33
IUPAC Name2-[2-[(1R,2R,5S,8aS)-1,2,5-trimethyl-5-(4-methylpent-4-enyl)-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethoxy]oxane
SMILESC=C(C)CCC[C@]1(C)CCC[C@@H]2C1=CC[C@@H](C)[C@@]2(C)CCOC1CCCCO1
InChIInChI=1S/C26H44O2/c1-20(2)10-8-15-25(4)16-9-11-23-22(25)14-13-21(3)26(23,5)17-19-28-24-12-6-7-18-27-24/h14,21,23-24H,1,6-13,15-19H2,2-5H3/t21-,23-,24?,25-,26-/m1/s1
InChIKeyDCQQTJXCRMXBDM-XFFIXLSBSA-N
XLogP7.45
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.64
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1R,2R,5S,8aS)-1,2,5-trimethyl-5-(4-methylpent-4-enyl)-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethoxy]oxane?
The IUPAC name of 2-[2-[(1R,2R,5S,8aS)-1,2,5-trimethyl-5-(4-methylpent-4-enyl)-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethoxy]oxane (CID 10739044) is 2-[2-[(1R,2R,5S,8aS)-1,2,5-trimethyl-5-(4-methylpent-4-enyl)-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethoxy]oxane.
What is the SMILES notation for 2-[2-[(1R,2R,5S,8aS)-1,2,5-trimethyl-5-(4-methylpent-4-enyl)-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethoxy]oxane?
The canonical SMILES for 2-[2-[(1R,2R,5S,8aS)-1,2,5-trimethyl-5-(4-methylpent-4-enyl)-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethoxy]oxane is C=C(C)CCC[C@]1(C)CCC[C@@H]2C1=CC[C@@H](C)[C@@]2(C)CCOC1CCCCO1.
What is the InChIKey of 2-[2-[(1R,2R,5S,8aS)-1,2,5-trimethyl-5-(4-methylpent-4-enyl)-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethoxy]oxane?
The InChIKey is DCQQTJXCRMXBDM-XFFIXLSBSA-N. The full InChI is InChI=1S/C26H44O2/c1-20(2)10-8-15-25(4)16-9-11-23-22(25)14-13-21(3)26(23,5)17-19-28-24-12-6-7-18-27-24/h14,21,23-24H,1,6-13,15-19H2,2-5H3/t21-,23-,24?,25-,26-/m1/s1.
What are the key properties of 2-[2-[(1R,2R,5S,8aS)-1,2,5-trimethyl-5-(4-methylpent-4-enyl)-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethoxy]oxane?
2-[2-[(1R,2R,5S,8aS)-1,2,5-trimethyl-5-(4-methylpent-4-enyl)-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethoxy]oxane has a molecular weight of 388.64 g/mol, XLogP of 7.45, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1R,2R,5S,8aS)-1,2,5-trimethyl-5-(4-methylpent-4-enyl)-2,3,6,7,8,8a-hexahydronaphthalen-1-yl]ethoxy]oxane is sourced from PubChem (CID 10739044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).