(1R,3S,3aR,5aS,9aS,9bR)-1-methoxy-6,6,9a-trimethyl-3,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][2]benzofuran-3,3a-diol

C16H28O4 — CID 10850635

IUPAC(1R,3S,3aR,5aS,9aS,9bR)-1-methoxy-6,6,9a-trimethyl-3,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][2]benzofuran-3,3a-diol
SMILESCO[C@@H]1O[C@H](O)[C@@]2(O)CC[C@H]3C(C)(C)CCC[C@]3(C)[C@@H]12
InChIInChI=1S/C16H28O4/c1-14(2)7-5-8-15(3)10(14)6-9-16(18)11(15)12(19-4)20-13(16)17/h10-13,17-18H,5-9H2,1-4H3/t10-,11+,12+,13-,15-,16+/m0/s1
InChIKeyKLBGOMPGERIUKO-KQDIHMBZSA-N
MW284.40 g/mol
LogP2.28
Rot. Bonds1

About (1R,3S,3aR,5aS,9aS,9bR)-1-methoxy-6,6,9a-trimethyl-3,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][2]benzofuran-3,3a-diol

(1R,3S,3aR,5aS,9aS,9bR)-1-methoxy-6,6,9a-trimethyl-3,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][2]benzofuran-3,3a-diol (PubChem CID 10850635) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is (1R,3S,3aR,5aS,9aS,9bR)-1-methoxy-6,6,9a-trimethyl-3,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][2]benzofuran-3,3a-diol.

Molecular Properties

Compound Name(1R,3S,3aR,5aS,9aS,9bR)-1-methoxy-6,6,9a-trimethyl-3,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][2]benzofuran-3,3a-diol
PubChem CID10850635
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Name(1R,3S,3aR,5aS,9aS,9bR)-1-methoxy-6,6,9a-trimethyl-3,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][2]benzofuran-3,3a-diol
SMILESCO[C@@H]1O[C@H](O)[C@@]2(O)CC[C@H]3C(C)(C)CCC[C@]3(C)[C@@H]12
InChIInChI=1S/C16H28O4/c1-14(2)7-5-8-15(3)10(14)6-9-16(18)11(15)12(19-4)20-13(16)17/h10-13,17-18H,5-9H2,1-4H3/t10-,11+,12+,13-,15-,16+/m0/s1
InChIKeyKLBGOMPGERIUKO-KQDIHMBZSA-N
XLogP2.28
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,3S,3aR,5aS,9aS,9bR)-1-methoxy-6,6,9a-trimethyl-3,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][2]benzofuran-3,3a-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,3aR,5aS,9aS,9bR)-1-methoxy-6,6,9a-trimethyl-3,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][2]benzofuran-3,3a-diol?
The IUPAC name of (1R,3S,3aR,5aS,9aS,9bR)-1-methoxy-6,6,9a-trimethyl-3,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][2]benzofuran-3,3a-diol (CID 10850635) is (1R,3S,3aR,5aS,9aS,9bR)-1-methoxy-6,6,9a-trimethyl-3,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][2]benzofuran-3,3a-diol.
What is the SMILES notation for (1R,3S,3aR,5aS,9aS,9bR)-1-methoxy-6,6,9a-trimethyl-3,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][2]benzofuran-3,3a-diol?
The canonical SMILES for (1R,3S,3aR,5aS,9aS,9bR)-1-methoxy-6,6,9a-trimethyl-3,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][2]benzofuran-3,3a-diol is CO[C@@H]1O[C@H](O)[C@@]2(O)CC[C@H]3C(C)(C)CCC[C@]3(C)[C@@H]12.
What is the InChIKey of (1R,3S,3aR,5aS,9aS,9bR)-1-methoxy-6,6,9a-trimethyl-3,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][2]benzofuran-3,3a-diol?
The InChIKey is KLBGOMPGERIUKO-KQDIHMBZSA-N. The full InChI is InChI=1S/C16H28O4/c1-14(2)7-5-8-15(3)10(14)6-9-16(18)11(15)12(19-4)20-13(16)17/h10-13,17-18H,5-9H2,1-4H3/t10-,11+,12+,13-,15-,16+/m0/s1.
What are the key properties of (1R,3S,3aR,5aS,9aS,9bR)-1-methoxy-6,6,9a-trimethyl-3,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][2]benzofuran-3,3a-diol?
(1R,3S,3aR,5aS,9aS,9bR)-1-methoxy-6,6,9a-trimethyl-3,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][2]benzofuran-3,3a-diol has a molecular weight of 284.40 g/mol, XLogP of 2.28, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,3aR,5aS,9aS,9bR)-1-methoxy-6,6,9a-trimethyl-3,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][2]benzofuran-3,3a-diol is sourced from PubChem (CID 10850635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).