[(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1,2,5,8,9,10-hexahydrobenzo[f]chromen-5-yl] propanoate

C23H36O5 — CID 67326985

IUPAC[(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1,2,5,8,9,10-hexahydrobenzo[f]chromen-5-yl] propanoate
SMILESC=C[C@@]1(C)CC[C@@]2(O)[C@](C)(O1)[C@@H](OC(=O)CC)C=C1C(C)(C)CC[C@H](O)[C@@]12C
InChIInChI=1S/C23H36O5/c1-8-18(25)27-17-14-15-19(3,4)11-10-16(24)21(15,6)23(26)13-12-20(5,9-2)28-22(17,23)7/h9,14,16-17,24,26H,2,8,10-13H2,1,3-7H3/t16-,17-,20-,21+,22+,23-/m0/s1
InChIKeyLALDKMCWTBEHBH-PZRBEPACSA-N
MW392.54 g/mol
LogP3.68
Rot. Bonds3

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

[(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1,2,5,8,9,10-hexahydrobenzo[f]chromen-5-yl] propanoate (PubChem CID 67326985) has the molecular formula C23H36O5 and a molecular weight of 392.54 g/mol. Its IUPAC name is [(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1,2,5,8,9,10-hexahydrobenzo[f]chromen-5-yl] propanoate.

Molecular Properties

Compound Name[(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1,2,5,8,9,10-hexahydrobenzo[f]chromen-5-yl] propanoate
PubChem CID67326985
Molecular FormulaC23H36O5
Molecular Weight392.54 g/mol
Exact Mass392.26
IUPAC Name[(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1,2,5,8,9,10-hexahydrobenzo[f]chromen-5-yl] propanoate
SMILESC=C[C@@]1(C)CC[C@@]2(O)[C@](C)(O1)[C@@H](OC(=O)CC)C=C1C(C)(C)CC[C@H](O)[C@@]12C
InChIInChI=1S/C23H36O5/c1-8-18(25)27-17-14-15-19(3,4)11-10-16(24)21(15,6)23(26)13-12-20(5,9-2)28-22(17,23)7/h9,14,16-17,24,26H,2,8,10-13H2,1,3-7H3/t16-,17-,20-,21+,22+,23-/m0/s1
InChIKeyLALDKMCWTBEHBH-PZRBEPACSA-N
XLogP3.68
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-1,2,5,8,9,10-hexahydrobenzo[f]chromen-5-yl] propanoate 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-1,2,5,8,9,10-hexahydrobenzo[f]chromen-5-yl] propanoate?
The IUPAC name of [(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1,2,5,8,9,10-hexahydrobenzo[f]chromen-5-yl] propanoate (CID 67326985) is [(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1,2,5,8,9,10-hexahydrobenzo[f]chromen-5-yl] propanoate.
What is the SMILES notation for [(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1,2,5,8,9,10-hexahydrobenzo[f]chromen-5-yl] propanoate?
The canonical SMILES for [(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1,2,5,8,9,10-hexahydrobenzo[f]chromen-5-yl] propanoate is C=C[C@@]1(C)CC[C@@]2(O)[C@](C)(O1)[C@@H](OC(=O)CC)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-1,2,5,8,9,10-hexahydrobenzo[f]chromen-5-yl] propanoate?
The InChIKey is LALDKMCWTBEHBH-PZRBEPACSA-N. The full InChI is InChI=1S/C23H36O5/c1-8-18(25)27-17-14-15-19(3,4)11-10-16(24)21(15,6)23(26)13-12-20(5,9-2)28-22(17,23)7/h9,14,16-17,24,26H,2,8,10-13H2,1,3-7H3/t16-,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-1,2,5,8,9,10-hexahydrobenzo[f]chromen-5-yl] propanoate?
[(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1,2,5,8,9,10-hexahydrobenzo[f]chromen-5-yl] propanoate has a molecular weight of 392.54 g/mol, XLogP of 3.68, 3 rotatable bonds, 2 hydrogen bond donors, and 5 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-1,2,5,8,9,10-hexahydrobenzo[f]chromen-5-yl] propanoate is sourced from PubChem (CID 67326985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).