(4S,4aR,7aS,12bS)-7,9-dimethoxy-4,12-dimethyl-2,3,4,4a,5,7a-hexahydro-1H-naphtho[1,8a-b][1]benzofuran

C20H26O3 — CID 134188571

IUPAC(4S,4aR,7aS,12bS)-7,9-dimethoxy-4,12-dimethyl-2,3,4,4a,5,7a-hexahydro-1H-naphtho[1,8a-b][1]benzofuran
SMILESCOC1=CC[C@@H]2[C@@H](C)CCC[C@@]23c2c(C)ccc(OC)c2O[C@H]13
InChIInChI=1S/C20H26O3/c1-12-6-5-11-20-14(12)8-10-16(22-4)19(20)23-18-15(21-3)9-7-13(2)17(18)20/h7,9-10,12,14,19H,5-6,8,11H2,1-4H3/t12-,14+,19+,20-/m0/s1
InChIKeySEGUIEBSPFCCSN-BZLSQUIXSA-N
MW314.43 g/mol
LogP4.37
Rot. Bonds2

About (4S,4aR,7aS,12bS)-7,9-dimethoxy-4,12-dimethyl-2,3,4,4a,5,7a-hexahydro-1H-naphtho[1,8a-b][1]benzofuran

(4S,4aR,7aS,12bS)-7,9-dimethoxy-4,12-dimethyl-2,3,4,4a,5,7a-hexahydro-1H-naphtho[1,8a-b][1]benzofuran (PubChem CID 134188571) has the molecular formula C20H26O3 and a molecular weight of 314.43 g/mol. Its IUPAC name is (4S,4aR,7aS,12bS)-7,9-dimethoxy-4,12-dimethyl-2,3,4,4a,5,7a-hexahydro-1H-naphtho[1,8a-b][1]benzofuran.

Molecular Properties

Compound Name(4S,4aR,7aS,12bS)-7,9-dimethoxy-4,12-dimethyl-2,3,4,4a,5,7a-hexahydro-1H-naphtho[1,8a-b][1]benzofuran
PubChem CID134188571
Molecular FormulaC20H26O3
Molecular Weight314.43 g/mol
Exact Mass314.19
IUPAC Name(4S,4aR,7aS,12bS)-7,9-dimethoxy-4,12-dimethyl-2,3,4,4a,5,7a-hexahydro-1H-naphtho[1,8a-b][1]benzofuran
SMILESCOC1=CC[C@@H]2[C@@H](C)CCC[C@@]23c2c(C)ccc(OC)c2O[C@H]13
InChIInChI=1S/C20H26O3/c1-12-6-5-11-20-14(12)8-10-16(22-4)19(20)23-18-15(21-3)9-7-13(2)17(18)20/h7,9-10,12,14,19H,5-6,8,11H2,1-4H3/t12-,14+,19+,20-/m0/s1
InChIKeySEGUIEBSPFCCSN-BZLSQUIXSA-N
XLogP4.37
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4S,4aR,7aS,12bS)-7,9-dimethoxy-4,12-dimethyl-2,3,4,4a,5,7a-hexahydro-1H-naphtho[1,8a-b][1]benzofuran with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,4aR,7aS,12bS)-7,9-dimethoxy-4,12-dimethyl-2,3,4,4a,5,7a-hexahydro-1H-naphtho[1,8a-b][1]benzofuran?
The IUPAC name of (4S,4aR,7aS,12bS)-7,9-dimethoxy-4,12-dimethyl-2,3,4,4a,5,7a-hexahydro-1H-naphtho[1,8a-b][1]benzofuran (CID 134188571) is (4S,4aR,7aS,12bS)-7,9-dimethoxy-4,12-dimethyl-2,3,4,4a,5,7a-hexahydro-1H-naphtho[1,8a-b][1]benzofuran.
What is the SMILES notation for (4S,4aR,7aS,12bS)-7,9-dimethoxy-4,12-dimethyl-2,3,4,4a,5,7a-hexahydro-1H-naphtho[1,8a-b][1]benzofuran?
The canonical SMILES for (4S,4aR,7aS,12bS)-7,9-dimethoxy-4,12-dimethyl-2,3,4,4a,5,7a-hexahydro-1H-naphtho[1,8a-b][1]benzofuran is COC1=CC[C@@H]2[C@@H](C)CCC[C@@]23c2c(C)ccc(OC)c2O[C@H]13.
What is the InChIKey of (4S,4aR,7aS,12bS)-7,9-dimethoxy-4,12-dimethyl-2,3,4,4a,5,7a-hexahydro-1H-naphtho[1,8a-b][1]benzofuran?
The InChIKey is SEGUIEBSPFCCSN-BZLSQUIXSA-N. The full InChI is InChI=1S/C20H26O3/c1-12-6-5-11-20-14(12)8-10-16(22-4)19(20)23-18-15(21-3)9-7-13(2)17(18)20/h7,9-10,12,14,19H,5-6,8,11H2,1-4H3/t12-,14+,19+,20-/m0/s1.
What are the key properties of (4S,4aR,7aS,12bS)-7,9-dimethoxy-4,12-dimethyl-2,3,4,4a,5,7a-hexahydro-1H-naphtho[1,8a-b][1]benzofuran?
(4S,4aR,7aS,12bS)-7,9-dimethoxy-4,12-dimethyl-2,3,4,4a,5,7a-hexahydro-1H-naphtho[1,8a-b][1]benzofuran has a molecular weight of 314.43 g/mol, XLogP of 4.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,7aS,12bS)-7,9-dimethoxy-4,12-dimethyl-2,3,4,4a,5,7a-hexahydro-1H-naphtho[1,8a-b][1]benzofuran is sourced from PubChem (CID 134188571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).