(3S,3aR,9aR)-3-[(1S)-1-hydroxyhexyl]-9a-methyl-6-prop-1-enyl-3,3a,4,8-tetrahydrofuro[3,2-g]isochromene-2,9-dione

C21H28O5 — CID 68511205

IUPAC(3S,3aR,9aR)-3-[(1S)-1-hydroxyhexyl]-9a-methyl-6-prop-1-enyl-3,3a,4,8-tetrahydrofuro[3,2-g]isochromene-2,9-dione
SMILESCC=CC1=CC2=C(CO1)C(=O)[C@]1(C)OC(=O)[C@H]([C@@H](O)CCCCC)[C@H]1C2
InChIInChI=1S/C21H28O5/c1-4-6-7-9-17(22)18-16-11-13-10-14(8-5-2)25-12-15(13)19(23)21(16,3)26-20(18)24/h5,8,10,16-18,22H,4,6-7,9,11-12H2,1-3H3/t16-,17+,18+,21-/m1/s1
InChIKeyGNZJIIUXMNGZCY-OEMYIYORSA-N
MW360.45 g/mol
LogP3.24
Rot. Bonds6

About (3S,3aR,9aR)-3-[(1S)-1-hydroxyhexyl]-9a-methyl-6-prop-1-enyl-3,3a,4,8-tetrahydrofuro[3,2-g]isochromene-2,9-dione

(3S,3aR,9aR)-3-[(1S)-1-hydroxyhexyl]-9a-methyl-6-prop-1-enyl-3,3a,4,8-tetrahydrofuro[3,2-g]isochromene-2,9-dione (PubChem CID 68511205) has the molecular formula C21H28O5 and a molecular weight of 360.45 g/mol. Its IUPAC name is (3S,3aR,9aR)-3-[(1S)-1-hydroxyhexyl]-9a-methyl-6-prop-1-enyl-3,3a,4,8-tetrahydrofuro[3,2-g]isochromene-2,9-dione.

Molecular Properties

Compound Name(3S,3aR,9aR)-3-[(1S)-1-hydroxyhexyl]-9a-methyl-6-prop-1-enyl-3,3a,4,8-tetrahydrofuro[3,2-g]isochromene-2,9-dione
PubChem CID68511205
Molecular FormulaC21H28O5
Molecular Weight360.45 g/mol
Exact Mass360.19
IUPAC Name(3S,3aR,9aR)-3-[(1S)-1-hydroxyhexyl]-9a-methyl-6-prop-1-enyl-3,3a,4,8-tetrahydrofuro[3,2-g]isochromene-2,9-dione
SMILESCC=CC1=CC2=C(CO1)C(=O)[C@]1(C)OC(=O)[C@H]([C@@H](O)CCCCC)[C@H]1C2
InChIInChI=1S/C21H28O5/c1-4-6-7-9-17(22)18-16-11-13-10-14(8-5-2)25-12-15(13)19(23)21(16,3)26-20(18)24/h5,8,10,16-18,22H,4,6-7,9,11-12H2,1-3H3/t16-,17+,18+,21-/m1/s1
InChIKeyGNZJIIUXMNGZCY-OEMYIYORSA-N
XLogP3.24
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,9aR)-3-[(1S)-1-hydroxyhexyl]-9a-methyl-6-prop-1-enyl-3,3a,4,8-tetrahydrofuro[3,2-g]isochromene-2,9-dione?
The IUPAC name of (3S,3aR,9aR)-3-[(1S)-1-hydroxyhexyl]-9a-methyl-6-prop-1-enyl-3,3a,4,8-tetrahydrofuro[3,2-g]isochromene-2,9-dione (CID 68511205) is (3S,3aR,9aR)-3-[(1S)-1-hydroxyhexyl]-9a-methyl-6-prop-1-enyl-3,3a,4,8-tetrahydrofuro[3,2-g]isochromene-2,9-dione.
What is the SMILES notation for (3S,3aR,9aR)-3-[(1S)-1-hydroxyhexyl]-9a-methyl-6-prop-1-enyl-3,3a,4,8-tetrahydrofuro[3,2-g]isochromene-2,9-dione?
The canonical SMILES for (3S,3aR,9aR)-3-[(1S)-1-hydroxyhexyl]-9a-methyl-6-prop-1-enyl-3,3a,4,8-tetrahydrofuro[3,2-g]isochromene-2,9-dione is CC=CC1=CC2=C(CO1)C(=O)[C@]1(C)OC(=O)[C@H]([C@@H](O)CCCCC)[C@H]1C2.
What is the InChIKey of (3S,3aR,9aR)-3-[(1S)-1-hydroxyhexyl]-9a-methyl-6-prop-1-enyl-3,3a,4,8-tetrahydrofuro[3,2-g]isochromene-2,9-dione?
The InChIKey is GNZJIIUXMNGZCY-OEMYIYORSA-N. The full InChI is InChI=1S/C21H28O5/c1-4-6-7-9-17(22)18-16-11-13-10-14(8-5-2)25-12-15(13)19(23)21(16,3)26-20(18)24/h5,8,10,16-18,22H,4,6-7,9,11-12H2,1-3H3/t16-,17+,18+,21-/m1/s1.
What are the key properties of (3S,3aR,9aR)-3-[(1S)-1-hydroxyhexyl]-9a-methyl-6-prop-1-enyl-3,3a,4,8-tetrahydrofuro[3,2-g]isochromene-2,9-dione?
(3S,3aR,9aR)-3-[(1S)-1-hydroxyhexyl]-9a-methyl-6-prop-1-enyl-3,3a,4,8-tetrahydrofuro[3,2-g]isochromene-2,9-dione has a molecular weight of 360.45 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,9aR)-3-[(1S)-1-hydroxyhexyl]-9a-methyl-6-prop-1-enyl-3,3a,4,8-tetrahydrofuro[3,2-g]isochromene-2,9-dione is sourced from PubChem (CID 68511205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).