1-hydroxy-2,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-8-ene-11,12-dione

C21H30O4 — CID 123381688

IUPAC1-hydroxy-2,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-8-ene-11,12-dione
SMILESCC1CCC2(O)C(C)C3C4COC4C=CC3(C)C(=O)C(=O)C1C2(C)C
InChIInChI=1S/C21H30O4/c1-11-6-9-21(24)12(2)16-13-10-25-14(13)7-8-20(16,5)18(23)17(22)15(11)19(21,3)4/h7-8,11-16,24H,6,9-10H2,1-5H3
InChIKeyCUHZQMUIOUIQAH-UHFFFAOYSA-N
MW346.47 g/mol
LogP2.79
Rot. Bonds

About 1-hydroxy-2,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-8-ene-11,12-dione

1-hydroxy-2,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-8-ene-11,12-dione (PubChem CID 123381688) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is 1-hydroxy-2,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-8-ene-11,12-dione.

Molecular Properties

Compound Name1-hydroxy-2,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-8-ene-11,12-dione
PubChem CID123381688
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Name1-hydroxy-2,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-8-ene-11,12-dione
SMILESCC1CCC2(O)C(C)C3C4COC4C=CC3(C)C(=O)C(=O)C1C2(C)C
InChIInChI=1S/C21H30O4/c1-11-6-9-21(24)12(2)16-13-10-25-14(13)7-8-20(16,5)18(23)17(22)15(11)19(21,3)4/h7-8,11-16,24H,6,9-10H2,1-5H3
InChIKeyCUHZQMUIOUIQAH-UHFFFAOYSA-N
XLogP2.79
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1,9-dihydroxy-10,14,17,17-tetramethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecane-11,12-dione
CID 91448500
(4-acetyloxy-1,10-dihydroxy-11,15,18,18-tetramethyl-12,13-dioxo-7-oxatetracyclo[12.3.1.03,11.05,8]octadecan-2-yl) benzoate
CID 123437025
9-hydroxy-10,14,17,17-tetramethyl-1-(methylaminooxy)-6-oxatetracyclo[11.3.1.03,10.04,7]heptadecane-11,12-dione
CID 123780183
cis-(3S,4R)-2-hydroxy-2,3,4-trimethylcyclohexan-1-one
CID 10920759
(4aR,6aR,6aS,6bR,8aS,11R,12S,12aS,14bR)-8a-hydroxy-2-isocyano-4,4,6a,6b,11,12,14b-heptamethyl-5,6,6a,7,8,9,10,11,12,12a-decahydro-4aH-picene-3,13-dione
CID 171454383
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CID 98047174
1-(3-hydroxy-2,3,6-trimethylcyclohexyl)ethanone
CID 15747683
(4R,4aR,7S,7aS)-4a-amino-4,7-dimethyl-3,4,5,6,7,7a-hexahydrocyclopenta[c]pyran-1-one
CID 143435963
(4aR)-4a,5,6-trimethyl-5,6,7,8-tetrahydronaphthalen-2-one
CID 15882108
4,7a-dimethyl-4,5,6,7-tetrahydro-3aH-2-benzofuran-1,3-dione
CID 87700453
cis-(1S,5R)-2,2,5-trimethylcyclopentan-1-ol
CID 101036298
1,2,3-trimethylcyclopentan-1-ol
CID 23077337

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-2,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-8-ene-11,12-dione?
The IUPAC name of 1-hydroxy-2,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-8-ene-11,12-dione (CID 123381688) is 1-hydroxy-2,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-8-ene-11,12-dione.
What is the SMILES notation for 1-hydroxy-2,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-8-ene-11,12-dione?
The canonical SMILES for 1-hydroxy-2,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-8-ene-11,12-dione is CC1CCC2(O)C(C)C3C4COC4C=CC3(C)C(=O)C(=O)C1C2(C)C.
What is the InChIKey of 1-hydroxy-2,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-8-ene-11,12-dione?
The InChIKey is CUHZQMUIOUIQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O4/c1-11-6-9-21(24)12(2)16-13-10-25-14(13)7-8-20(16,5)18(23)17(22)15(11)19(21,3)4/h7-8,11-16,24H,6,9-10H2,1-5H3.
What are the key properties of 1-hydroxy-2,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-8-ene-11,12-dione?
1-hydroxy-2,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-8-ene-11,12-dione has a molecular weight of 346.47 g/mol, XLogP of 2.79, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-2,10,14,17,17-pentamethyl-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-8-ene-11,12-dione is sourced from PubChem (CID 123381688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).