methyl (4bR,8R,8aS,9R)-8,9-bis(hydroxymethyl)-4b,8-dimethyl-6,7,8a,9-tetrahydro-5H-fluorene-2-carboxylate

C19H26O4 — CID 163051770

IUPACmethyl (4bR,8R,8aS,9R)-8,9-bis(hydroxymethyl)-4b,8-dimethyl-6,7,8a,9-tetrahydro-5H-fluorene-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)[C@H](CO)[C@@H]1[C@](C)(CO)CCC[C@@]21C
InChIInChI=1S/C19H26O4/c1-18(11-21)7-4-8-19(2)15-6-5-12(17(22)23-3)9-13(15)14(10-20)16(18)19/h5-6,9,14,16,20-21H,4,7-8,10-11H2,1-3H3/t14-,16+,18-,19-/m0/s1
InChIKeyYYRHWNBNLWJLRP-FXECBMLZSA-N
MW318.41 g/mol
LogP2.62
Rot. Bonds3

About methyl (4bR,8R,8aS,9R)-8,9-bis(hydroxymethyl)-4b,8-dimethyl-6,7,8a,9-tetrahydro-5H-fluorene-2-carboxylate

methyl (4bR,8R,8aS,9R)-8,9-bis(hydroxymethyl)-4b,8-dimethyl-6,7,8a,9-tetrahydro-5H-fluorene-2-carboxylate (PubChem CID 163051770) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is methyl (4bR,8R,8aS,9R)-8,9-bis(hydroxymethyl)-4b,8-dimethyl-6,7,8a,9-tetrahydro-5H-fluorene-2-carboxylate.

Molecular Properties

Compound Namemethyl (4bR,8R,8aS,9R)-8,9-bis(hydroxymethyl)-4b,8-dimethyl-6,7,8a,9-tetrahydro-5H-fluorene-2-carboxylate
PubChem CID163051770
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Namemethyl (4bR,8R,8aS,9R)-8,9-bis(hydroxymethyl)-4b,8-dimethyl-6,7,8a,9-tetrahydro-5H-fluorene-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)[C@H](CO)[C@@H]1[C@](C)(CO)CCC[C@@]21C
InChIInChI=1S/C19H26O4/c1-18(11-21)7-4-8-19(2)15-6-5-12(17(22)23-3)9-13(15)14(10-20)16(18)19/h5-6,9,14,16,20-21H,4,7-8,10-11H2,1-3H3/t14-,16+,18-,19-/m0/s1
InChIKeyYYRHWNBNLWJLRP-FXECBMLZSA-N
XLogP2.62
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl (4bR,8R,8aS,9R)-8,9-bis(hydroxymethyl)-4b,8-dimethyl-6,7,8a,9-tetrahydro-5H-fluorene-2-carboxylate with MolForge

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Related Compounds

trimethyl (1R,4aR,9R,9aS)-1,4a-dimethyl-3,4,9,9a-tetrahydro-2H-fluorene-1,7,9-tricarboxylate
CID 163092544
[(1R,4aS,9R,10aR)-1-(hydroxymethyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] acetate
CID 100982595
1-(hydroxymethyl)-1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-9-ol
CID 154243004
methyl 5-hydroxy-5-methyl-8-propan-2-yl-7,8-dihydro-6H-naphthalene-2-carboxylate
CID 162953914
methyl (1R,9S)-1,9-dimethyl-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-5-carboxylate
CID 170988495
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methyl (3R)-3-hydroxy-2,2-dimethyl-1,3-dihydroindene-5-carboxylate
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[(1R,4aS,9S,10aR)-1-(hydroxymethyl)-7-(2-hydroxypropan-2-yl)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-9-yl] acetate
CID 3009627
methyl 4-[[(1-methylcyclobutyl)amino]methyl]benzoate
CID 115924433
trimethyl pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene-4,11,17-tricarboxylate
CID 126722610
methyl (3S)-3-(hydroxymethyl)-3-methyl-1,2-dihydroindole-5-carboxylate
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Frequently Asked Questions

What is the IUPAC name of methyl (4bR,8R,8aS,9R)-8,9-bis(hydroxymethyl)-4b,8-dimethyl-6,7,8a,9-tetrahydro-5H-fluorene-2-carboxylate?
The IUPAC name of methyl (4bR,8R,8aS,9R)-8,9-bis(hydroxymethyl)-4b,8-dimethyl-6,7,8a,9-tetrahydro-5H-fluorene-2-carboxylate (CID 163051770) is methyl (4bR,8R,8aS,9R)-8,9-bis(hydroxymethyl)-4b,8-dimethyl-6,7,8a,9-tetrahydro-5H-fluorene-2-carboxylate.
What is the SMILES notation for methyl (4bR,8R,8aS,9R)-8,9-bis(hydroxymethyl)-4b,8-dimethyl-6,7,8a,9-tetrahydro-5H-fluorene-2-carboxylate?
The canonical SMILES for methyl (4bR,8R,8aS,9R)-8,9-bis(hydroxymethyl)-4b,8-dimethyl-6,7,8a,9-tetrahydro-5H-fluorene-2-carboxylate is COC(=O)c1ccc2c(c1)[C@H](CO)[C@@H]1[C@](C)(CO)CCC[C@@]21C.
What is the InChIKey of methyl (4bR,8R,8aS,9R)-8,9-bis(hydroxymethyl)-4b,8-dimethyl-6,7,8a,9-tetrahydro-5H-fluorene-2-carboxylate?
The InChIKey is YYRHWNBNLWJLRP-FXECBMLZSA-N. The full InChI is InChI=1S/C19H26O4/c1-18(11-21)7-4-8-19(2)15-6-5-12(17(22)23-3)9-13(15)14(10-20)16(18)19/h5-6,9,14,16,20-21H,4,7-8,10-11H2,1-3H3/t14-,16+,18-,19-/m0/s1.
What are the key properties of methyl (4bR,8R,8aS,9R)-8,9-bis(hydroxymethyl)-4b,8-dimethyl-6,7,8a,9-tetrahydro-5H-fluorene-2-carboxylate?
methyl (4bR,8R,8aS,9R)-8,9-bis(hydroxymethyl)-4b,8-dimethyl-6,7,8a,9-tetrahydro-5H-fluorene-2-carboxylate has a molecular weight of 318.41 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4bR,8R,8aS,9R)-8,9-bis(hydroxymethyl)-4b,8-dimethyl-6,7,8a,9-tetrahydro-5H-fluorene-2-carboxylate is sourced from PubChem (CID 163051770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).