1-(hydroxymethyl)-5-[[5-(hydroxymethyl)-5,8a-dimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]methyl]-4,8-dioxatricyclo[5.1.0.03,5]octane-2,6-dione

C21H30O6 — CID 75224310

IUPAC1-(hydroxymethyl)-5-[[5-(hydroxymethyl)-5,8a-dimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]methyl]-4,8-dioxatricyclo[5.1.0.03,5]octane-2,6-dione
SMILESCC1(CO)CCCC2(C)C(CC34OC3C(=O)C3(CO)OC3C4=O)CCCC12
InChIInChI=1S/C21H30O6/c1-18(10-22)7-4-8-19(2)12(5-3-6-13(18)19)9-20-14(24)17-21(11-23,27-17)15(25)16(20)26-20/h12-13,16-17,22-23H,3-11H2,1-2H3
InChIKeyHJQRCWZAKDUEPB-UHFFFAOYSA-N
MW378.47 g/mol
LogP1.40
Rot. Bonds4

About 1-(hydroxymethyl)-5-[[5-(hydroxymethyl)-5,8a-dimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]methyl]-4,8-dioxatricyclo[5.1.0.03,5]octane-2,6-dione

1-(hydroxymethyl)-5-[[5-(hydroxymethyl)-5,8a-dimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]methyl]-4,8-dioxatricyclo[5.1.0.03,5]octane-2,6-dione (PubChem CID 75224310) has the molecular formula C21H30O6 and a molecular weight of 378.47 g/mol. Its IUPAC name is 1-(hydroxymethyl)-5-[[5-(hydroxymethyl)-5,8a-dimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]methyl]-4,8-dioxatricyclo[5.1.0.03,5]octane-2,6-dione.

Molecular Properties

Compound Name1-(hydroxymethyl)-5-[[5-(hydroxymethyl)-5,8a-dimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]methyl]-4,8-dioxatricyclo[5.1.0.03,5]octane-2,6-dione
PubChem CID75224310
Molecular FormulaC21H30O6
Molecular Weight378.47 g/mol
Exact Mass378.20
IUPAC Name1-(hydroxymethyl)-5-[[5-(hydroxymethyl)-5,8a-dimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]methyl]-4,8-dioxatricyclo[5.1.0.03,5]octane-2,6-dione
SMILESCC1(CO)CCCC2(C)C(CC34OC3C(=O)C3(CO)OC3C4=O)CCCC12
InChIInChI=1S/C21H30O6/c1-18(10-22)7-4-8-19(2)12(5-3-6-13(18)19)9-20-14(24)17-21(11-23,27-17)15(25)16(20)26-20/h12-13,16-17,22-23H,3-11H2,1-2H3
InChIKeyHJQRCWZAKDUEPB-UHFFFAOYSA-N
XLogP1.40
TPSA99.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 1-(hydroxymethyl)-5-[[5-(hydroxymethyl)-5,8a-dimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]methyl]-4,8-dioxatricyclo[5.1.0.03,5]octane-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(hydroxymethyl)-5-[[5-(hydroxymethyl)-5,8a-dimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]methyl]-4,8-dioxatricyclo[5.1.0.03,5]octane-2,6-dione?
The IUPAC name of 1-(hydroxymethyl)-5-[[5-(hydroxymethyl)-5,8a-dimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]methyl]-4,8-dioxatricyclo[5.1.0.03,5]octane-2,6-dione (CID 75224310) is 1-(hydroxymethyl)-5-[[5-(hydroxymethyl)-5,8a-dimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]methyl]-4,8-dioxatricyclo[5.1.0.03,5]octane-2,6-dione.
What is the SMILES notation for 1-(hydroxymethyl)-5-[[5-(hydroxymethyl)-5,8a-dimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]methyl]-4,8-dioxatricyclo[5.1.0.03,5]octane-2,6-dione?
The canonical SMILES for 1-(hydroxymethyl)-5-[[5-(hydroxymethyl)-5,8a-dimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]methyl]-4,8-dioxatricyclo[5.1.0.03,5]octane-2,6-dione is CC1(CO)CCCC2(C)C(CC34OC3C(=O)C3(CO)OC3C4=O)CCCC12.
What is the InChIKey of 1-(hydroxymethyl)-5-[[5-(hydroxymethyl)-5,8a-dimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]methyl]-4,8-dioxatricyclo[5.1.0.03,5]octane-2,6-dione?
The InChIKey is HJQRCWZAKDUEPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O6/c1-18(10-22)7-4-8-19(2)12(5-3-6-13(18)19)9-20-14(24)17-21(11-23,27-17)15(25)16(20)26-20/h12-13,16-17,22-23H,3-11H2,1-2H3.
What are the key properties of 1-(hydroxymethyl)-5-[[5-(hydroxymethyl)-5,8a-dimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]methyl]-4,8-dioxatricyclo[5.1.0.03,5]octane-2,6-dione?
1-(hydroxymethyl)-5-[[5-(hydroxymethyl)-5,8a-dimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]methyl]-4,8-dioxatricyclo[5.1.0.03,5]octane-2,6-dione has a molecular weight of 378.47 g/mol, XLogP of 1.40, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(hydroxymethyl)-5-[[5-(hydroxymethyl)-5,8a-dimethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]methyl]-4,8-dioxatricyclo[5.1.0.03,5]octane-2,6-dione is sourced from PubChem (CID 75224310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).