(4aS,6aS,11aR,11bS)-8-(methoxymethyl)-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluorene-7,10-diol

C23H34O3 — CID 11515996

IUPAC(4aS,6aS,11aR,11bS)-8-(methoxymethyl)-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluorene-7,10-diol
SMILESCOCc1cc(O)c2c(c1O)[C@@]1(C)CC[C@H]3C(C)(C)CCC[C@]3(C)[C@H]1C2
InChIInChI=1S/C23H34O3/c1-21(2)8-6-9-22(3)17(21)7-10-23(4)18(22)12-15-16(24)11-14(13-26-5)20(25)19(15)23/h11,17-18,24-25H,6-10,12-13H2,1-5H3/t17-,18+,22-,23-/m0/s1
InChIKeyAPGZBIKZXBYIEJ-WKZKVMAPSA-N
MW358.52 g/mol
LogP5.30
Rot. Bonds2

About (4aS,6aS,11aR,11bS)-8-(methoxymethyl)-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluorene-7,10-diol

(4aS,6aS,11aR,11bS)-8-(methoxymethyl)-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluorene-7,10-diol (PubChem CID 11515996) has the molecular formula C23H34O3 and a molecular weight of 358.52 g/mol. Its IUPAC name is (4aS,6aS,11aR,11bS)-8-(methoxymethyl)-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluorene-7,10-diol.

Molecular Properties

Compound Name(4aS,6aS,11aR,11bS)-8-(methoxymethyl)-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluorene-7,10-diol
PubChem CID11515996
Molecular FormulaC23H34O3
Molecular Weight358.52 g/mol
Exact Mass358.25
IUPAC Name(4aS,6aS,11aR,11bS)-8-(methoxymethyl)-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluorene-7,10-diol
SMILESCOCc1cc(O)c2c(c1O)[C@@]1(C)CC[C@H]3C(C)(C)CCC[C@]3(C)[C@H]1C2
InChIInChI=1S/C23H34O3/c1-21(2)8-6-9-22(3)17(21)7-10-23(4)18(22)12-15-16(24)11-14(13-26-5)20(25)19(15)23/h11,17-18,24-25H,6-10,12-13H2,1-5H3/t17-,18+,22-,23-/m0/s1
InChIKeyAPGZBIKZXBYIEJ-WKZKVMAPSA-N
XLogP5.30
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.52
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4aS,6aS,11aR,11bS)-8-(methoxymethyl)-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluorene-7,10-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,6aS,11aR,11bS)-8-(methoxymethyl)-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluorene-7,10-diol?
The IUPAC name of (4aS,6aS,11aR,11bS)-8-(methoxymethyl)-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluorene-7,10-diol (CID 11515996) is (4aS,6aS,11aR,11bS)-8-(methoxymethyl)-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluorene-7,10-diol.
What is the SMILES notation for (4aS,6aS,11aR,11bS)-8-(methoxymethyl)-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluorene-7,10-diol?
The canonical SMILES for (4aS,6aS,11aR,11bS)-8-(methoxymethyl)-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluorene-7,10-diol is COCc1cc(O)c2c(c1O)[C@@]1(C)CC[C@H]3C(C)(C)CCC[C@]3(C)[C@H]1C2.
What is the InChIKey of (4aS,6aS,11aR,11bS)-8-(methoxymethyl)-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluorene-7,10-diol?
The InChIKey is APGZBIKZXBYIEJ-WKZKVMAPSA-N. The full InChI is InChI=1S/C23H34O3/c1-21(2)8-6-9-22(3)17(21)7-10-23(4)18(22)12-15-16(24)11-14(13-26-5)20(25)19(15)23/h11,17-18,24-25H,6-10,12-13H2,1-5H3/t17-,18+,22-,23-/m0/s1.
What are the key properties of (4aS,6aS,11aR,11bS)-8-(methoxymethyl)-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluorene-7,10-diol?
(4aS,6aS,11aR,11bS)-8-(methoxymethyl)-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluorene-7,10-diol has a molecular weight of 358.52 g/mol, XLogP of 5.30, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6aS,11aR,11bS)-8-(methoxymethyl)-4,4,6a,11b-tetramethyl-1,2,3,4a,5,6,11,11a-octahydrobenzo[a]fluorene-7,10-diol is sourced from PubChem (CID 11515996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).