(6aR,8R,9aR)-5-chloro-3-[(5S)-3,5-dimethylhepta-1,3-dienyl]-8-methoxy-6a,8-dimethyl-9,9a-dihydrofuro[2,3-h]isochromen-6-one

C23H29ClO4 — CID 146682946

IUPAC(6aR,8R,9aR)-5-chloro-3-[(5S)-3,5-dimethylhepta-1,3-dienyl]-8-methoxy-6a,8-dimethyl-9,9a-dihydrofuro[2,3-h]isochromen-6-one
SMILESCC[C@H](C)C=C(C)C=CC1=CC2=C(Cl)C(=O)[C@]3(C)O[C@@](C)(OC)C[C@@H]3C2=CO1
InChIInChI=1S/C23H29ClO4/c1-7-14(2)10-15(3)8-9-16-11-17-18(13-27-16)19-12-22(4,26-6)28-23(19,5)21(25)20(17)24/h8-11,13-14,19H,7,12H2,1-6H3/t14-,19+,22+,23+/m0/s1
InChIKeyUPDPKZZTBLSIHI-CYBFYLQESA-N
MW404.93 g/mol
LogP5.57
Rot. Bonds5

About (6aR,8R,9aR)-5-chloro-3-[(5S)-3,5-dimethylhepta-1,3-dienyl]-8-methoxy-6a,8-dimethyl-9,9a-dihydrofuro[2,3-h]isochromen-6-one

(6aR,8R,9aR)-5-chloro-3-[(5S)-3,5-dimethylhepta-1,3-dienyl]-8-methoxy-6a,8-dimethyl-9,9a-dihydrofuro[2,3-h]isochromen-6-one (PubChem CID 146682946) has the molecular formula C23H29ClO4 and a molecular weight of 404.93 g/mol. Its IUPAC name is (6aR,8R,9aR)-5-chloro-3-[(5S)-3,5-dimethylhepta-1,3-dienyl]-8-methoxy-6a,8-dimethyl-9,9a-dihydrofuro[2,3-h]isochromen-6-one.

Molecular Properties

Compound Name(6aR,8R,9aR)-5-chloro-3-[(5S)-3,5-dimethylhepta-1,3-dienyl]-8-methoxy-6a,8-dimethyl-9,9a-dihydrofuro[2,3-h]isochromen-6-one
PubChem CID146682946
Molecular FormulaC23H29ClO4
Molecular Weight404.93 g/mol
Exact Mass404.18
IUPAC Name(6aR,8R,9aR)-5-chloro-3-[(5S)-3,5-dimethylhepta-1,3-dienyl]-8-methoxy-6a,8-dimethyl-9,9a-dihydrofuro[2,3-h]isochromen-6-one
SMILESCC[C@H](C)C=C(C)C=CC1=CC2=C(Cl)C(=O)[C@]3(C)O[C@@](C)(OC)C[C@@H]3C2=CO1
InChIInChI=1S/C23H29ClO4/c1-7-14(2)10-15(3)8-9-16-11-17-18(13-27-16)19-12-22(4,26-6)28-23(19,5)21(25)20(17)24/h8-11,13-14,19H,7,12H2,1-6H3/t14-,19+,22+,23+/m0/s1
InChIKeyUPDPKZZTBLSIHI-CYBFYLQESA-N
XLogP5.57
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.93
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6aR,8R,9aR)-5-chloro-3-[(5S)-3,5-dimethylhepta-1,3-dienyl]-8-methoxy-6a,8-dimethyl-9,9a-dihydrofuro[2,3-h]isochromen-6-one?
The IUPAC name of (6aR,8R,9aR)-5-chloro-3-[(5S)-3,5-dimethylhepta-1,3-dienyl]-8-methoxy-6a,8-dimethyl-9,9a-dihydrofuro[2,3-h]isochromen-6-one (CID 146682946) is (6aR,8R,9aR)-5-chloro-3-[(5S)-3,5-dimethylhepta-1,3-dienyl]-8-methoxy-6a,8-dimethyl-9,9a-dihydrofuro[2,3-h]isochromen-6-one.
What is the SMILES notation for (6aR,8R,9aR)-5-chloro-3-[(5S)-3,5-dimethylhepta-1,3-dienyl]-8-methoxy-6a,8-dimethyl-9,9a-dihydrofuro[2,3-h]isochromen-6-one?
The canonical SMILES for (6aR,8R,9aR)-5-chloro-3-[(5S)-3,5-dimethylhepta-1,3-dienyl]-8-methoxy-6a,8-dimethyl-9,9a-dihydrofuro[2,3-h]isochromen-6-one is CC[C@H](C)C=C(C)C=CC1=CC2=C(Cl)C(=O)[C@]3(C)O[C@@](C)(OC)C[C@@H]3C2=CO1.
What is the InChIKey of (6aR,8R,9aR)-5-chloro-3-[(5S)-3,5-dimethylhepta-1,3-dienyl]-8-methoxy-6a,8-dimethyl-9,9a-dihydrofuro[2,3-h]isochromen-6-one?
The InChIKey is UPDPKZZTBLSIHI-CYBFYLQESA-N. The full InChI is InChI=1S/C23H29ClO4/c1-7-14(2)10-15(3)8-9-16-11-17-18(13-27-16)19-12-22(4,26-6)28-23(19,5)21(25)20(17)24/h8-11,13-14,19H,7,12H2,1-6H3/t14-,19+,22+,23+/m0/s1.
What are the key properties of (6aR,8R,9aR)-5-chloro-3-[(5S)-3,5-dimethylhepta-1,3-dienyl]-8-methoxy-6a,8-dimethyl-9,9a-dihydrofuro[2,3-h]isochromen-6-one?
(6aR,8R,9aR)-5-chloro-3-[(5S)-3,5-dimethylhepta-1,3-dienyl]-8-methoxy-6a,8-dimethyl-9,9a-dihydrofuro[2,3-h]isochromen-6-one has a molecular weight of 404.93 g/mol, XLogP of 5.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,8R,9aR)-5-chloro-3-[(5S)-3,5-dimethylhepta-1,3-dienyl]-8-methoxy-6a,8-dimethyl-9,9a-dihydrofuro[2,3-h]isochromen-6-one is sourced from PubChem (CID 146682946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).