(3bR,9bS)-6-hydroxy-9b-methyl-7-[3-(oxan-2-yloxy)propyl]-3b,4,10,11-tetrahydro-3H-naphtho[2,1-e][2]benzofuran-1,5-dione

C25H30O6 — CID 122695819

IUPAC(3bR,9bS)-6-hydroxy-9b-methyl-7-[3-(oxan-2-yloxy)propyl]-3b,4,10,11-tetrahydro-3H-naphtho[2,1-e][2]benzofuran-1,5-dione
SMILESC[C@]12CCC3=C(COC3=O)[C@@H]1CC(=O)c1c2ccc(CCCOC2CCCCO2)c1O
InChIInChI=1S/C25H30O6/c1-25-10-9-16-17(14-31-24(16)28)19(25)13-20(26)22-18(25)8-7-15(23(22)27)5-4-12-30-21-6-2-3-11-29-21/h7-8,19,21,27H,2-6,9-14H2,1H3/t19-,21?,25+/m0/s1
InChIKeyQDFUXQGBZRNUPD-ZUSIFUOBSA-N
MW426.51 g/mol
LogP3.98
Rot. Bonds5

About (3bR,9bS)-6-hydroxy-9b-methyl-7-[3-(oxan-2-yloxy)propyl]-3b,4,10,11-tetrahydro-3H-naphtho[2,1-e][2]benzofuran-1,5-dione

(3bR,9bS)-6-hydroxy-9b-methyl-7-[3-(oxan-2-yloxy)propyl]-3b,4,10,11-tetrahydro-3H-naphtho[2,1-e][2]benzofuran-1,5-dione (PubChem CID 122695819) has the molecular formula C25H30O6 and a molecular weight of 426.51 g/mol. Its IUPAC name is (3bR,9bS)-6-hydroxy-9b-methyl-7-[3-(oxan-2-yloxy)propyl]-3b,4,10,11-tetrahydro-3H-naphtho[2,1-e][2]benzofuran-1,5-dione.

Molecular Properties

Compound Name(3bR,9bS)-6-hydroxy-9b-methyl-7-[3-(oxan-2-yloxy)propyl]-3b,4,10,11-tetrahydro-3H-naphtho[2,1-e][2]benzofuran-1,5-dione
PubChem CID122695819
Molecular FormulaC25H30O6
Molecular Weight426.51 g/mol
Exact Mass426.20
IUPAC Name(3bR,9bS)-6-hydroxy-9b-methyl-7-[3-(oxan-2-yloxy)propyl]-3b,4,10,11-tetrahydro-3H-naphtho[2,1-e][2]benzofuran-1,5-dione
SMILESC[C@]12CCC3=C(COC3=O)[C@@H]1CC(=O)c1c2ccc(CCCOC2CCCCO2)c1O
InChIInChI=1S/C25H30O6/c1-25-10-9-16-17(14-31-24(16)28)19(25)13-20(26)22-18(25)8-7-15(23(22)27)5-4-12-30-21-6-2-3-11-29-21/h7-8,19,21,27H,2-6,9-14H2,1H3/t19-,21?,25+/m0/s1
InChIKeyQDFUXQGBZRNUPD-ZUSIFUOBSA-N
XLogP3.98
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3bR,9bS)-6-hydroxy-9b-methyl-7-[3-(oxan-2-yloxy)propyl]-3b,4,10,11-tetrahydro-3H-naphtho[2,1-e][2]benzofuran-1,5-dione with MolForge

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Related Compounds

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methyl 2-[3-[[3-[3-(oxan-2-yloxy)propyl]phenyl]methyl]phenyl]acetate
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2-methyl-6-(oxan-2-yloxy)hexan-2-ol
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7-(oxan-2-yloxy)-1-phenylheptan-3-one
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CID 87419221

Frequently Asked Questions

What is the IUPAC name of (3bR,9bS)-6-hydroxy-9b-methyl-7-[3-(oxan-2-yloxy)propyl]-3b,4,10,11-tetrahydro-3H-naphtho[2,1-e][2]benzofuran-1,5-dione?
The IUPAC name of (3bR,9bS)-6-hydroxy-9b-methyl-7-[3-(oxan-2-yloxy)propyl]-3b,4,10,11-tetrahydro-3H-naphtho[2,1-e][2]benzofuran-1,5-dione (CID 122695819) is (3bR,9bS)-6-hydroxy-9b-methyl-7-[3-(oxan-2-yloxy)propyl]-3b,4,10,11-tetrahydro-3H-naphtho[2,1-e][2]benzofuran-1,5-dione.
What is the SMILES notation for (3bR,9bS)-6-hydroxy-9b-methyl-7-[3-(oxan-2-yloxy)propyl]-3b,4,10,11-tetrahydro-3H-naphtho[2,1-e][2]benzofuran-1,5-dione?
The canonical SMILES for (3bR,9bS)-6-hydroxy-9b-methyl-7-[3-(oxan-2-yloxy)propyl]-3b,4,10,11-tetrahydro-3H-naphtho[2,1-e][2]benzofuran-1,5-dione is C[C@]12CCC3=C(COC3=O)[C@@H]1CC(=O)c1c2ccc(CCCOC2CCCCO2)c1O.
What is the InChIKey of (3bR,9bS)-6-hydroxy-9b-methyl-7-[3-(oxan-2-yloxy)propyl]-3b,4,10,11-tetrahydro-3H-naphtho[2,1-e][2]benzofuran-1,5-dione?
The InChIKey is QDFUXQGBZRNUPD-ZUSIFUOBSA-N. The full InChI is InChI=1S/C25H30O6/c1-25-10-9-16-17(14-31-24(16)28)19(25)13-20(26)22-18(25)8-7-15(23(22)27)5-4-12-30-21-6-2-3-11-29-21/h7-8,19,21,27H,2-6,9-14H2,1H3/t19-,21?,25+/m0/s1.
What are the key properties of (3bR,9bS)-6-hydroxy-9b-methyl-7-[3-(oxan-2-yloxy)propyl]-3b,4,10,11-tetrahydro-3H-naphtho[2,1-e][2]benzofuran-1,5-dione?
(3bR,9bS)-6-hydroxy-9b-methyl-7-[3-(oxan-2-yloxy)propyl]-3b,4,10,11-tetrahydro-3H-naphtho[2,1-e][2]benzofuran-1,5-dione has a molecular weight of 426.51 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3bR,9bS)-6-hydroxy-9b-methyl-7-[3-(oxan-2-yloxy)propyl]-3b,4,10,11-tetrahydro-3H-naphtho[2,1-e][2]benzofuran-1,5-dione is sourced from PubChem (CID 122695819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).