4,7-dimethyl-1-propan-2-yl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,8a-hexahydro-1H-naphthalen-2-one

C21H34O7 — CID 45360217

IUPAC4,7-dimethyl-1-propan-2-yl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,8a-hexahydro-1H-naphthalen-2-one
SMILESCC1=CC2C(CC1OC1OC(CO)C(O)C(O)C1O)C(C)CC(=O)C2C(C)C
InChIInChI=1S/C21H34O7/c1-9(2)17-13-5-11(4)15(7-12(13)10(3)6-14(17)23)27-21-20(26)19(25)18(24)16(8-22)28-21/h5,9-10,12-13,15-22,24-26H,6-8H2,1-4H3
InChIKeyFKHKXGQDMKLQLK-UHFFFAOYSA-N
MW398.50 g/mol
LogP0.63
Rot. Bonds4

About 4,7-dimethyl-1-propan-2-yl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,8a-hexahydro-1H-naphthalen-2-one

4,7-dimethyl-1-propan-2-yl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,8a-hexahydro-1H-naphthalen-2-one (PubChem CID 45360217) has the molecular formula C21H34O7 and a molecular weight of 398.50 g/mol. Its IUPAC name is 4,7-dimethyl-1-propan-2-yl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,8a-hexahydro-1H-naphthalen-2-one.

Molecular Properties

Compound Name4,7-dimethyl-1-propan-2-yl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,8a-hexahydro-1H-naphthalen-2-one
PubChem CID45360217
Molecular FormulaC21H34O7
Molecular Weight398.50 g/mol
Exact Mass398.23
IUPAC Name4,7-dimethyl-1-propan-2-yl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,8a-hexahydro-1H-naphthalen-2-one
SMILESCC1=CC2C(CC1OC1OC(CO)C(O)C(O)C1O)C(C)CC(=O)C2C(C)C
InChIInChI=1S/C21H34O7/c1-9(2)17-13-5-11(4)15(7-12(13)10(3)6-14(17)23)27-21-20(26)19(25)18(24)16(8-22)28-21/h5,9-10,12-13,15-22,24-26H,6-8H2,1-4H3
InChIKeyFKHKXGQDMKLQLK-UHFFFAOYSA-N
XLogP0.63
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 50.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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 4,7-dimethyl-1-propan-2-yl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,8a-hexahydro-1H-naphthalen-2-one?
The IUPAC name of 4,7-dimethyl-1-propan-2-yl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,8a-hexahydro-1H-naphthalen-2-one (CID 45360217) is 4,7-dimethyl-1-propan-2-yl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,8a-hexahydro-1H-naphthalen-2-one.
What is the SMILES notation for 4,7-dimethyl-1-propan-2-yl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,8a-hexahydro-1H-naphthalen-2-one?
The canonical SMILES for 4,7-dimethyl-1-propan-2-yl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,8a-hexahydro-1H-naphthalen-2-one is CC1=CC2C(CC1OC1OC(CO)C(O)C(O)C1O)C(C)CC(=O)C2C(C)C.
What is the InChIKey of 4,7-dimethyl-1-propan-2-yl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,8a-hexahydro-1H-naphthalen-2-one?
The InChIKey is FKHKXGQDMKLQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O7/c1-9(2)17-13-5-11(4)15(7-12(13)10(3)6-14(17)23)27-21-20(26)19(25)18(24)16(8-22)28-21/h5,9-10,12-13,15-22,24-26H,6-8H2,1-4H3.
What are the key properties of 4,7-dimethyl-1-propan-2-yl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,8a-hexahydro-1H-naphthalen-2-one?
4,7-dimethyl-1-propan-2-yl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,8a-hexahydro-1H-naphthalen-2-one has a molecular weight of 398.50 g/mol, XLogP of 0.63, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dimethyl-1-propan-2-yl-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,8a-hexahydro-1H-naphthalen-2-one is sourced from PubChem (CID 45360217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).