methyl (1S,2R,4aR,4bR,6S,8R,8aS,9S,9aR)-2-ethenyl-9-hydroxy-2,4,4b,6,8-pentamethyl-4a,5,6,7,8,8a,9,9a-octahydro-1H-fluorene-1-carboxylate

C22H34O3 — CID 101439360

IUPACmethyl (1S,2R,4aR,4bR,6S,8R,8aS,9S,9aR)-2-ethenyl-9-hydroxy-2,4,4b,6,8-pentamethyl-4a,5,6,7,8,8a,9,9a-octahydro-1H-fluorene-1-carboxylate
SMILESC=C[C@]1(C)C=C(C)[C@H]2[C@@H]([C@H](O)[C@H]3[C@H](C)C[C@H](C)C[C@@]32C)[C@@H]1C(=O)OC
InChIInChI=1S/C22H34O3/c1-8-21(5)11-14(4)16-15(18(21)20(24)25-7)19(23)17-13(3)9-12(2)10-22(16,17)6/h8,11-13,15-19,23H,1,9-10H2,2-7H3/t12-,13+,15+,16-,17+,18+,19-,21+,22+/m0/s1
InChIKeyWHHSNGVQZPGPSF-JWPDSAMDSA-N
MW346.51 g/mol
LogP4.22
Rot. Bonds2

About methyl (1S,2R,4aR,4bR,6S,8R,8aS,9S,9aR)-2-ethenyl-9-hydroxy-2,4,4b,6,8-pentamethyl-4a,5,6,7,8,8a,9,9a-octahydro-1H-fluorene-1-carboxylate

methyl (1S,2R,4aR,4bR,6S,8R,8aS,9S,9aR)-2-ethenyl-9-hydroxy-2,4,4b,6,8-pentamethyl-4a,5,6,7,8,8a,9,9a-octahydro-1H-fluorene-1-carboxylate (PubChem CID 101439360) has the molecular formula C22H34O3 and a molecular weight of 346.51 g/mol. Its IUPAC name is methyl (1S,2R,4aR,4bR,6S,8R,8aS,9S,9aR)-2-ethenyl-9-hydroxy-2,4,4b,6,8-pentamethyl-4a,5,6,7,8,8a,9,9a-octahydro-1H-fluorene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,4aR,4bR,6S,8R,8aS,9S,9aR)-2-ethenyl-9-hydroxy-2,4,4b,6,8-pentamethyl-4a,5,6,7,8,8a,9,9a-octahydro-1H-fluorene-1-carboxylate
PubChem CID101439360
Molecular FormulaC22H34O3
Molecular Weight346.51 g/mol
Exact Mass346.25
IUPAC Namemethyl (1S,2R,4aR,4bR,6S,8R,8aS,9S,9aR)-2-ethenyl-9-hydroxy-2,4,4b,6,8-pentamethyl-4a,5,6,7,8,8a,9,9a-octahydro-1H-fluorene-1-carboxylate
SMILESC=C[C@]1(C)C=C(C)[C@H]2[C@@H]([C@H](O)[C@H]3[C@H](C)C[C@H](C)C[C@@]32C)[C@@H]1C(=O)OC
InChIInChI=1S/C22H34O3/c1-8-21(5)11-14(4)16-15(18(21)20(24)25-7)19(23)17-13(3)9-12(2)10-22(16,17)6/h8,11-13,15-19,23H,1,9-10H2,2-7H3/t12-,13+,15+,16-,17+,18+,19-,21+,22+/m0/s1
InChIKeyWHHSNGVQZPGPSF-JWPDSAMDSA-N
XLogP4.22
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.51
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (1S,2R,4aR,4bR,6S,8R,8aS,9S,9aR)-2-ethenyl-9-hydroxy-2,4,4b,6,8-pentamethyl-4a,5,6,7,8,8a,9,9a-octahydro-1H-fluorene-1-carboxylate with MolForge

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Related Compounds

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(1S,3S,4S,7S,8S,10R,12S,13R,14S,21S,25R,26S)-3,21-dihydroxy-4,6,8,10,12-pentamethyl-15-oxa-22-azaheptacyclo[12.9.3.216,19.11,21.04,25.07,26.08,13]nonacosa-5,16,18,28-tetraene-23,24-dione
CID 162670187
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Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,4aR,4bR,6S,8R,8aS,9S,9aR)-2-ethenyl-9-hydroxy-2,4,4b,6,8-pentamethyl-4a,5,6,7,8,8a,9,9a-octahydro-1H-fluorene-1-carboxylate?
The IUPAC name of methyl (1S,2R,4aR,4bR,6S,8R,8aS,9S,9aR)-2-ethenyl-9-hydroxy-2,4,4b,6,8-pentamethyl-4a,5,6,7,8,8a,9,9a-octahydro-1H-fluorene-1-carboxylate (CID 101439360) is methyl (1S,2R,4aR,4bR,6S,8R,8aS,9S,9aR)-2-ethenyl-9-hydroxy-2,4,4b,6,8-pentamethyl-4a,5,6,7,8,8a,9,9a-octahydro-1H-fluorene-1-carboxylate.
What is the SMILES notation for methyl (1S,2R,4aR,4bR,6S,8R,8aS,9S,9aR)-2-ethenyl-9-hydroxy-2,4,4b,6,8-pentamethyl-4a,5,6,7,8,8a,9,9a-octahydro-1H-fluorene-1-carboxylate?
The canonical SMILES for methyl (1S,2R,4aR,4bR,6S,8R,8aS,9S,9aR)-2-ethenyl-9-hydroxy-2,4,4b,6,8-pentamethyl-4a,5,6,7,8,8a,9,9a-octahydro-1H-fluorene-1-carboxylate is C=C[C@]1(C)C=C(C)[C@H]2[C@@H]([C@H](O)[C@H]3[C@H](C)C[C@H](C)C[C@@]32C)[C@@H]1C(=O)OC.
What is the InChIKey of methyl (1S,2R,4aR,4bR,6S,8R,8aS,9S,9aR)-2-ethenyl-9-hydroxy-2,4,4b,6,8-pentamethyl-4a,5,6,7,8,8a,9,9a-octahydro-1H-fluorene-1-carboxylate?
The InChIKey is WHHSNGVQZPGPSF-JWPDSAMDSA-N. The full InChI is InChI=1S/C22H34O3/c1-8-21(5)11-14(4)16-15(18(21)20(24)25-7)19(23)17-13(3)9-12(2)10-22(16,17)6/h8,11-13,15-19,23H,1,9-10H2,2-7H3/t12-,13+,15+,16-,17+,18+,19-,21+,22+/m0/s1.
What are the key properties of methyl (1S,2R,4aR,4bR,6S,8R,8aS,9S,9aR)-2-ethenyl-9-hydroxy-2,4,4b,6,8-pentamethyl-4a,5,6,7,8,8a,9,9a-octahydro-1H-fluorene-1-carboxylate?
methyl (1S,2R,4aR,4bR,6S,8R,8aS,9S,9aR)-2-ethenyl-9-hydroxy-2,4,4b,6,8-pentamethyl-4a,5,6,7,8,8a,9,9a-octahydro-1H-fluorene-1-carboxylate has a molecular weight of 346.51 g/mol, XLogP of 4.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,4aR,4bR,6S,8R,8aS,9S,9aR)-2-ethenyl-9-hydroxy-2,4,4b,6,8-pentamethyl-4a,5,6,7,8,8a,9,9a-octahydro-1H-fluorene-1-carboxylate is sourced from PubChem (CID 101439360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).