5,5-dimethyl-9-(3-methylbutyl)-4-oxatetracyclo[10.2.2.02,11.03,8]hexadeca-2,8,10-trien-10-ol

C22H32O2 — CID 66861219

IUPAC5,5-dimethyl-9-(3-methylbutyl)-4-oxatetracyclo[10.2.2.02,11.03,8]hexadeca-2,8,10-trien-10-ol
SMILESCC(C)CCc1c(O)c2c(c3c1CCC(C)(C)O3)C1CCC2CC1
InChIInChI=1S/C22H32O2/c1-13(2)5-10-16-17-11-12-22(3,4)24-21(17)19-15-8-6-14(7-9-15)18(19)20(16)23/h13-15,23H,5-12H2,1-4H3
InChIKeyXNAYFGPBGMQPHR-UHFFFAOYSA-N
MW328.50 g/mol
LogP5.84
Rot. Bonds3

About 5,5-dimethyl-9-(3-methylbutyl)-4-oxatetracyclo[10.2.2.02,11.03,8]hexadeca-2,8,10-trien-10-ol

5,5-dimethyl-9-(3-methylbutyl)-4-oxatetracyclo[10.2.2.02,11.03,8]hexadeca-2,8,10-trien-10-ol (PubChem CID 66861219) has the molecular formula C22H32O2 and a molecular weight of 328.50 g/mol. Its IUPAC name is 5,5-dimethyl-9-(3-methylbutyl)-4-oxatetracyclo[10.2.2.02,11.03,8]hexadeca-2,8,10-trien-10-ol.

Molecular Properties

Compound Name5,5-dimethyl-9-(3-methylbutyl)-4-oxatetracyclo[10.2.2.02,11.03,8]hexadeca-2,8,10-trien-10-ol
PubChem CID66861219
Molecular FormulaC22H32O2
Molecular Weight328.50 g/mol
Exact Mass328.24
IUPAC Name5,5-dimethyl-9-(3-methylbutyl)-4-oxatetracyclo[10.2.2.02,11.03,8]hexadeca-2,8,10-trien-10-ol
SMILESCC(C)CCc1c(O)c2c(c3c1CCC(C)(C)O3)C1CCC2CC1
InChIInChI=1S/C22H32O2/c1-13(2)5-10-16-17-11-12-22(3,4)24-21(17)19-15-8-6-14(7-9-15)18(19)20(16)23/h13-15,23H,5-12H2,1-4H3
InChIKeyXNAYFGPBGMQPHR-UHFFFAOYSA-N
XLogP5.84
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.50
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-9-(3-methylbutyl)-4-oxatetracyclo[10.2.2.02,11.03,8]hexadeca-2,8,10-trien-10-ol?
The IUPAC name of 5,5-dimethyl-9-(3-methylbutyl)-4-oxatetracyclo[10.2.2.02,11.03,8]hexadeca-2,8,10-trien-10-ol (CID 66861219) is 5,5-dimethyl-9-(3-methylbutyl)-4-oxatetracyclo[10.2.2.02,11.03,8]hexadeca-2,8,10-trien-10-ol.
What is the SMILES notation for 5,5-dimethyl-9-(3-methylbutyl)-4-oxatetracyclo[10.2.2.02,11.03,8]hexadeca-2,8,10-trien-10-ol?
The canonical SMILES for 5,5-dimethyl-9-(3-methylbutyl)-4-oxatetracyclo[10.2.2.02,11.03,8]hexadeca-2,8,10-trien-10-ol is CC(C)CCc1c(O)c2c(c3c1CCC(C)(C)O3)C1CCC2CC1.
What is the InChIKey of 5,5-dimethyl-9-(3-methylbutyl)-4-oxatetracyclo[10.2.2.02,11.03,8]hexadeca-2,8,10-trien-10-ol?
The InChIKey is XNAYFGPBGMQPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O2/c1-13(2)5-10-16-17-11-12-22(3,4)24-21(17)19-15-8-6-14(7-9-15)18(19)20(16)23/h13-15,23H,5-12H2,1-4H3.
What are the key properties of 5,5-dimethyl-9-(3-methylbutyl)-4-oxatetracyclo[10.2.2.02,11.03,8]hexadeca-2,8,10-trien-10-ol?
5,5-dimethyl-9-(3-methylbutyl)-4-oxatetracyclo[10.2.2.02,11.03,8]hexadeca-2,8,10-trien-10-ol has a molecular weight of 328.50 g/mol, XLogP of 5.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-9-(3-methylbutyl)-4-oxatetracyclo[10.2.2.02,11.03,8]hexadeca-2,8,10-trien-10-ol is sourced from PubChem (CID 66861219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).