[(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl] (2S)-2,3-dihydroxypropanoate

C23H34O8 — CID 22848042

IUPAC[(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl] (2S)-2,3-dihydroxypropanoate
SMILESC=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@@H](OC(=O)[C@@H](O)CO)C=C1C(C)(C)CC[C@H](O)[C@@]12C
InChIInChI=1S/C23H34O8/c1-7-20(4)11-16(27)23(29)21(5)14(19(2,3)9-8-15(21)26)10-17(22(23,6)31-20)30-18(28)13(25)12-24/h7,10,13,15,17,24-26,29H,1,8-9,11-12H2,2-6H3/t13-,15-,17-,20-,21+,22+,23-/m0/s1
InChIKeyZWYCOQILYSLJKM-KNMBPDAVSA-N
MW438.52 g/mol
LogP0.80
Rot. Bonds4

About [(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl] (2S)-2,3-dihydroxypropanoate

[(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl] (2S)-2,3-dihydroxypropanoate (PubChem CID 22848042) has the molecular formula C23H34O8 and a molecular weight of 438.52 g/mol. Its IUPAC name is [(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl] (2S)-2,3-dihydroxypropanoate.

Molecular Properties

Compound Name[(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl] (2S)-2,3-dihydroxypropanoate
PubChem CID22848042
Molecular FormulaC23H34O8
Molecular Weight438.52 g/mol
Exact Mass438.23
IUPAC Name[(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl] (2S)-2,3-dihydroxypropanoate
SMILESC=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@@H](OC(=O)[C@@H](O)CO)C=C1C(C)(C)CC[C@H](O)[C@@]12C
InChIInChI=1S/C23H34O8/c1-7-20(4)11-16(27)23(29)21(5)14(19(2,3)9-8-15(21)26)10-17(22(23,6)31-20)30-18(28)13(25)12-24/h7,10,13,15,17,24-26,29H,1,8-9,11-12H2,2-6H3/t13-,15-,17-,20-,21+,22+,23-/m0/s1
InChIKeyZWYCOQILYSLJKM-KNMBPDAVSA-N
XLogP0.80
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 50.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl] (2S)-2,3-dihydroxypropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl] (2S)-2,3-dihydroxypropanoate?
The IUPAC name of [(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl] (2S)-2,3-dihydroxypropanoate (CID 22848042) is [(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl] (2S)-2,3-dihydroxypropanoate.
What is the SMILES notation for [(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl] (2S)-2,3-dihydroxypropanoate?
The canonical SMILES for [(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl] (2S)-2,3-dihydroxypropanoate is C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@@H](OC(=O)[C@@H](O)CO)C=C1C(C)(C)CC[C@H](O)[C@@]12C.
What is the InChIKey of [(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl] (2S)-2,3-dihydroxypropanoate?
The InChIKey is ZWYCOQILYSLJKM-KNMBPDAVSA-N. The full InChI is InChI=1S/C23H34O8/c1-7-20(4)11-16(27)23(29)21(5)14(19(2,3)9-8-15(21)26)10-17(22(23,6)31-20)30-18(28)13(25)12-24/h7,10,13,15,17,24-26,29H,1,8-9,11-12H2,2-6H3/t13-,15-,17-,20-,21+,22+,23-/m0/s1.
What are the key properties of [(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl] (2S)-2,3-dihydroxypropanoate?
[(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl] (2S)-2,3-dihydroxypropanoate has a molecular weight of 438.52 g/mol, XLogP of 0.80, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl] (2S)-2,3-dihydroxypropanoate is sourced from PubChem (CID 22848042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).