(1S,4aS,6aR,8R,10aS,10bS)-4a,8,10b-trimethyl-1,2,3,6a,7,9,10,10a-octahydrobenzo[f]chromene-1,8-diol

C16H26O3 — CID 139589851

IUPAC(1S,4aS,6aR,8R,10aS,10bS)-4a,8,10b-trimethyl-1,2,3,6a,7,9,10,10a-octahydrobenzo[f]chromene-1,8-diol
SMILESC[C@@]1(O)CC[C@H]2[C@@H](C=C[C@]3(C)OCC[C@H](O)[C@]23C)C1
InChIInChI=1S/C16H26O3/c1-14(18)7-5-12-11(10-14)4-8-15(2)16(12,3)13(17)6-9-19-15/h4,8,11-13,17-18H,5-7,9-10H2,1-3H3/t11-,12-,13-,14+,15-,16-/m0/s1
InChIKeyKEVWIEQXQUBAOZ-CMXYNOPPSA-N
MW266.38 g/mol
LogP2.27
Rot. Bonds

About (1S,4aS,6aR,8R,10aS,10bS)-4a,8,10b-trimethyl-1,2,3,6a,7,9,10,10a-octahydrobenzo[f]chromene-1,8-diol

(1S,4aS,6aR,8R,10aS,10bS)-4a,8,10b-trimethyl-1,2,3,6a,7,9,10,10a-octahydrobenzo[f]chromene-1,8-diol (PubChem CID 139589851) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is (1S,4aS,6aR,8R,10aS,10bS)-4a,8,10b-trimethyl-1,2,3,6a,7,9,10,10a-octahydrobenzo[f]chromene-1,8-diol.

Molecular Properties

Compound Name(1S,4aS,6aR,8R,10aS,10bS)-4a,8,10b-trimethyl-1,2,3,6a,7,9,10,10a-octahydrobenzo[f]chromene-1,8-diol
PubChem CID139589851
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Name(1S,4aS,6aR,8R,10aS,10bS)-4a,8,10b-trimethyl-1,2,3,6a,7,9,10,10a-octahydrobenzo[f]chromene-1,8-diol
SMILESC[C@@]1(O)CC[C@H]2[C@@H](C=C[C@]3(C)OCC[C@H](O)[C@]23C)C1
InChIInChI=1S/C16H26O3/c1-14(18)7-5-12-11(10-14)4-8-15(2)16(12,3)13(17)6-9-19-15/h4,8,11-13,17-18H,5-7,9-10H2,1-3H3/t11-,12-,13-,14+,15-,16-/m0/s1
InChIKeyKEVWIEQXQUBAOZ-CMXYNOPPSA-N
XLogP2.27
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,4aS,6aR,8R,10aS,10bS)-4a,8,10b-trimethyl-1,2,3,6a,7,9,10,10a-octahydrobenzo[f]chromene-1,8-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4aS,6aR,8R,10aS,10bS)-4a,8,10b-trimethyl-1,2,3,6a,7,9,10,10a-octahydrobenzo[f]chromene-1,8-diol?
The IUPAC name of (1S,4aS,6aR,8R,10aS,10bS)-4a,8,10b-trimethyl-1,2,3,6a,7,9,10,10a-octahydrobenzo[f]chromene-1,8-diol (CID 139589851) is (1S,4aS,6aR,8R,10aS,10bS)-4a,8,10b-trimethyl-1,2,3,6a,7,9,10,10a-octahydrobenzo[f]chromene-1,8-diol.
What is the SMILES notation for (1S,4aS,6aR,8R,10aS,10bS)-4a,8,10b-trimethyl-1,2,3,6a,7,9,10,10a-octahydrobenzo[f]chromene-1,8-diol?
The canonical SMILES for (1S,4aS,6aR,8R,10aS,10bS)-4a,8,10b-trimethyl-1,2,3,6a,7,9,10,10a-octahydrobenzo[f]chromene-1,8-diol is C[C@@]1(O)CC[C@H]2[C@@H](C=C[C@]3(C)OCC[C@H](O)[C@]23C)C1.
What is the InChIKey of (1S,4aS,6aR,8R,10aS,10bS)-4a,8,10b-trimethyl-1,2,3,6a,7,9,10,10a-octahydrobenzo[f]chromene-1,8-diol?
The InChIKey is KEVWIEQXQUBAOZ-CMXYNOPPSA-N. The full InChI is InChI=1S/C16H26O3/c1-14(18)7-5-12-11(10-14)4-8-15(2)16(12,3)13(17)6-9-19-15/h4,8,11-13,17-18H,5-7,9-10H2,1-3H3/t11-,12-,13-,14+,15-,16-/m0/s1.
What are the key properties of (1S,4aS,6aR,8R,10aS,10bS)-4a,8,10b-trimethyl-1,2,3,6a,7,9,10,10a-octahydrobenzo[f]chromene-1,8-diol?
(1S,4aS,6aR,8R,10aS,10bS)-4a,8,10b-trimethyl-1,2,3,6a,7,9,10,10a-octahydrobenzo[f]chromene-1,8-diol has a molecular weight of 266.38 g/mol, XLogP of 2.27, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aS,6aR,8R,10aS,10bS)-4a,8,10b-trimethyl-1,2,3,6a,7,9,10,10a-octahydrobenzo[f]chromene-1,8-diol is sourced from PubChem (CID 139589851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).