(3bR,9bS)-6-methoxy-9b-methyl-7-propan-2-yl-3b,4,10,11-tetrahydro-3H-naphtho[2,1-e][2]benzofuran-1,5-dione

C21H24O4 — CID 46868279

IUPAC(3bR,9bS)-6-methoxy-9b-methyl-7-propan-2-yl-3b,4,10,11-tetrahydro-3H-naphtho[2,1-e][2]benzofuran-1,5-dione
SMILESCOc1c(C(C)C)ccc2c1C(=O)C[C@H]1C3=C(CC[C@]21C)C(=O)OC3
InChIInChI=1S/C21H24O4/c1-11(2)12-5-6-15-18(19(12)24-4)17(22)9-16-14-10-25-20(23)13(14)7-8-21(15,16)3/h5-6,11,16H,7-10H2,1-4H3/t16-,21+/m0/s1
InChIKeyGOATWMVVDHITDN-HRAATJIYSA-N
MW340.42 g/mol
LogP3.93
Rot. Bonds2

About (3bR,9bS)-6-methoxy-9b-methyl-7-propan-2-yl-3b,4,10,11-tetrahydro-3H-naphtho[2,1-e][2]benzofuran-1,5-dione

(3bR,9bS)-6-methoxy-9b-methyl-7-propan-2-yl-3b,4,10,11-tetrahydro-3H-naphtho[2,1-e][2]benzofuran-1,5-dione (PubChem CID 46868279) has the molecular formula C21H24O4 and a molecular weight of 340.42 g/mol. Its IUPAC name is (3bR,9bS)-6-methoxy-9b-methyl-7-propan-2-yl-3b,4,10,11-tetrahydro-3H-naphtho[2,1-e][2]benzofuran-1,5-dione.

Molecular Properties

Compound Name(3bR,9bS)-6-methoxy-9b-methyl-7-propan-2-yl-3b,4,10,11-tetrahydro-3H-naphtho[2,1-e][2]benzofuran-1,5-dione
PubChem CID46868279
Molecular FormulaC21H24O4
Molecular Weight340.42 g/mol
Exact Mass340.17
IUPAC Name(3bR,9bS)-6-methoxy-9b-methyl-7-propan-2-yl-3b,4,10,11-tetrahydro-3H-naphtho[2,1-e][2]benzofuran-1,5-dione
SMILESCOc1c(C(C)C)ccc2c1C(=O)C[C@H]1C3=C(CC[C@]21C)C(=O)OC3
InChIInChI=1S/C21H24O4/c1-11(2)12-5-6-15-18(19(12)24-4)17(22)9-16-14-10-25-20(23)13(14)7-8-21(15,16)3/h5-6,11,16H,7-10H2,1-4H3/t16-,21+/m0/s1
InChIKeyGOATWMVVDHITDN-HRAATJIYSA-N
XLogP3.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3bR,9bS)-6-methoxy-9b-methyl-7-propan-2-yl-3b,4,10,11-tetrahydro-3H-naphtho[2,1-e][2]benzofuran-1,5-dione?
The IUPAC name of (3bR,9bS)-6-methoxy-9b-methyl-7-propan-2-yl-3b,4,10,11-tetrahydro-3H-naphtho[2,1-e][2]benzofuran-1,5-dione (CID 46868279) is (3bR,9bS)-6-methoxy-9b-methyl-7-propan-2-yl-3b,4,10,11-tetrahydro-3H-naphtho[2,1-e][2]benzofuran-1,5-dione.
What is the SMILES notation for (3bR,9bS)-6-methoxy-9b-methyl-7-propan-2-yl-3b,4,10,11-tetrahydro-3H-naphtho[2,1-e][2]benzofuran-1,5-dione?
The canonical SMILES for (3bR,9bS)-6-methoxy-9b-methyl-7-propan-2-yl-3b,4,10,11-tetrahydro-3H-naphtho[2,1-e][2]benzofuran-1,5-dione is COc1c(C(C)C)ccc2c1C(=O)C[C@H]1C3=C(CC[C@]21C)C(=O)OC3.
What is the InChIKey of (3bR,9bS)-6-methoxy-9b-methyl-7-propan-2-yl-3b,4,10,11-tetrahydro-3H-naphtho[2,1-e][2]benzofuran-1,5-dione?
The InChIKey is GOATWMVVDHITDN-HRAATJIYSA-N. The full InChI is InChI=1S/C21H24O4/c1-11(2)12-5-6-15-18(19(12)24-4)17(22)9-16-14-10-25-20(23)13(14)7-8-21(15,16)3/h5-6,11,16H,7-10H2,1-4H3/t16-,21+/m0/s1.
What are the key properties of (3bR,9bS)-6-methoxy-9b-methyl-7-propan-2-yl-3b,4,10,11-tetrahydro-3H-naphtho[2,1-e][2]benzofuran-1,5-dione?
(3bR,9bS)-6-methoxy-9b-methyl-7-propan-2-yl-3b,4,10,11-tetrahydro-3H-naphtho[2,1-e][2]benzofuran-1,5-dione has a molecular weight of 340.42 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3bR,9bS)-6-methoxy-9b-methyl-7-propan-2-yl-3b,4,10,11-tetrahydro-3H-naphtho[2,1-e][2]benzofuran-1,5-dione is sourced from PubChem (CID 46868279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).