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

C22H34O6 — CID 70419592

IUPAC[(3S,4aR,5S,10S,10aR,10bS)-3-ethyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl] acetate
SMILESCC[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@@H](OC(C)=O)C=C1C(C)(C)CC[C@H](O)[C@@]12C
InChIInChI=1S/C22H34O6/c1-8-19(5)12-16(25)22(26)20(6)14(18(3,4)10-9-15(20)24)11-17(27-13(2)23)21(22,7)28-19/h11,15,17,24,26H,8-10,12H2,1-7H3/t15-,17-,19-,20+,21+,22-/m0/s1
InChIKeyIWMGEOCFXCKRQN-WAWLGLPPSA-N
MW394.51 g/mol
LogP2.69
Rot. Bonds2

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

[(3S,4aR,5S,10S,10aR,10bS)-3-ethyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl] acetate (PubChem CID 70419592) has the molecular formula C22H34O6 and a molecular weight of 394.51 g/mol. Its IUPAC name is [(3S,4aR,5S,10S,10aR,10bS)-3-ethyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl] acetate.

Molecular Properties

Compound Name[(3S,4aR,5S,10S,10aR,10bS)-3-ethyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl] acetate
PubChem CID70419592
Molecular FormulaC22H34O6
Molecular Weight394.51 g/mol
Exact Mass394.24
IUPAC Name[(3S,4aR,5S,10S,10aR,10bS)-3-ethyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl] acetate
SMILESCC[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@@H](OC(C)=O)C=C1C(C)(C)CC[C@H](O)[C@@]12C
InChIInChI=1S/C22H34O6/c1-8-19(5)12-16(25)22(26)20(6)14(18(3,4)10-9-15(20)24)11-17(27-13(2)23)21(22,7)28-19/h11,15,17,24,26H,8-10,12H2,1-7H3/t15-,17-,19-,20+,21+,22-/m0/s1
InChIKeyIWMGEOCFXCKRQN-WAWLGLPPSA-N
XLogP2.69
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,4aR,5S,10S,10aR,10bS)-3-ethyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl] acetate?
The IUPAC name of [(3S,4aR,5S,10S,10aR,10bS)-3-ethyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl] acetate (CID 70419592) is [(3S,4aR,5S,10S,10aR,10bS)-3-ethyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl] acetate.
What is the SMILES notation for [(3S,4aR,5S,10S,10aR,10bS)-3-ethyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl] acetate?
The canonical SMILES for [(3S,4aR,5S,10S,10aR,10bS)-3-ethyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl] acetate is CC[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@@H](OC(C)=O)C=C1C(C)(C)CC[C@H](O)[C@@]12C.
What is the InChIKey of [(3S,4aR,5S,10S,10aR,10bS)-3-ethyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl] acetate?
The InChIKey is IWMGEOCFXCKRQN-WAWLGLPPSA-N. The full InChI is InChI=1S/C22H34O6/c1-8-19(5)12-16(25)22(26)20(6)14(18(3,4)10-9-15(20)24)11-17(27-13(2)23)21(22,7)28-19/h11,15,17,24,26H,8-10,12H2,1-7H3/t15-,17-,19-,20+,21+,22-/m0/s1.
What are the key properties of [(3S,4aR,5S,10S,10aR,10bS)-3-ethyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl] acetate?
[(3S,4aR,5S,10S,10aR,10bS)-3-ethyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl] acetate has a molecular weight of 394.51 g/mol, XLogP of 2.69, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4aR,5S,10S,10aR,10bS)-3-ethyl-10,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,8,9,10-tetrahydro-2H-benzo[f]chromen-5-yl] acetate is sourced from PubChem (CID 70419592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).