(4S,4aR,5S,8aS)-4-methoxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-8a-ol

C16H24O3 — CID 163004091

IUPAC(4S,4aR,5S,8aS)-4-methoxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-8a-ol
SMILESCO[C@@H]1c2c(C)coc2C[C@@]2(O)CCC[C@H](C)[C@]12C
InChIInChI=1S/C16H24O3/c1-10-9-19-12-8-16(17)7-5-6-11(2)15(16,3)14(18-4)13(10)12/h9,11,14,17H,5-8H2,1-4H3/t11-,14+,15+,16-/m0/s1
InChIKeySIYTYNVDUNLHNR-SRMUXQRQSA-N
MW264.36 g/mol
LogP3.39
Rot. Bonds1

About (4S,4aR,5S,8aS)-4-methoxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-8a-ol

(4S,4aR,5S,8aS)-4-methoxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-8a-ol (PubChem CID 163004091) has the molecular formula C16H24O3 and a molecular weight of 264.36 g/mol. Its IUPAC name is (4S,4aR,5S,8aS)-4-methoxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-8a-ol.

Molecular Properties

Compound Name(4S,4aR,5S,8aS)-4-methoxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-8a-ol
PubChem CID163004091
Molecular FormulaC16H24O3
Molecular Weight264.36 g/mol
Exact Mass264.17
IUPAC Name(4S,4aR,5S,8aS)-4-methoxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-8a-ol
SMILESCO[C@@H]1c2c(C)coc2C[C@@]2(O)CCC[C@H](C)[C@]12C
InChIInChI=1S/C16H24O3/c1-10-9-19-12-8-16(17)7-5-6-11(2)15(16,3)14(18-4)13(10)12/h9,11,14,17H,5-8H2,1-4H3/t11-,14+,15+,16-/m0/s1
InChIKeySIYTYNVDUNLHNR-SRMUXQRQSA-N
XLogP3.39
TPSA42.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.36
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S,4aR,5S,8aS)-4-methoxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-8a-ol?
The IUPAC name of (4S,4aR,5S,8aS)-4-methoxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-8a-ol (CID 163004091) is (4S,4aR,5S,8aS)-4-methoxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-8a-ol.
What is the SMILES notation for (4S,4aR,5S,8aS)-4-methoxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-8a-ol?
The canonical SMILES for (4S,4aR,5S,8aS)-4-methoxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-8a-ol is CO[C@@H]1c2c(C)coc2C[C@@]2(O)CCC[C@H](C)[C@]12C.
What is the InChIKey of (4S,4aR,5S,8aS)-4-methoxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-8a-ol?
The InChIKey is SIYTYNVDUNLHNR-SRMUXQRQSA-N. The full InChI is InChI=1S/C16H24O3/c1-10-9-19-12-8-16(17)7-5-6-11(2)15(16,3)14(18-4)13(10)12/h9,11,14,17H,5-8H2,1-4H3/t11-,14+,15+,16-/m0/s1.
What are the key properties of (4S,4aR,5S,8aS)-4-methoxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-8a-ol?
(4S,4aR,5S,8aS)-4-methoxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-8a-ol has a molecular weight of 264.36 g/mol, XLogP of 3.39, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,5S,8aS)-4-methoxy-3,4a,5-trimethyl-4,5,6,7,8,9-hexahydrobenzo[f][1]benzofuran-8a-ol is sourced from PubChem (CID 163004091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).