(2R,6aS,10aS,10bS)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4,6,6a,10a,10b-hexahydro-2H-benzo[h]chromene-7,10-dione

C18H22O5 — CID 11088427

IUPAC(2R,6aS,10aS,10bS)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4,6,6a,10a,10b-hexahydro-2H-benzo[h]chromene-7,10-dione
SMILESCC1(C)OC[C@H]([C@H]2CCC3=CC[C@@H]4C(=O)C=CC(=O)[C@@H]4[C@@H]3O2)O1
InChIInChI=1S/C18H22O5/c1-18(2)21-9-15(23-18)14-8-4-10-3-5-11-12(19)6-7-13(20)16(11)17(10)22-14/h3,6-7,11,14-17H,4-5,8-9H2,1-2H3/t11-,14-,15-,16-,17-/m1/s1
InChIKeyQCWWWXPJQQLTHL-JSPVNYKOSA-N
MW318.37 g/mol
LogP1.96
Rot. Bonds1

About (2R,6aS,10aS,10bS)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4,6,6a,10a,10b-hexahydro-2H-benzo[h]chromene-7,10-dione

(2R,6aS,10aS,10bS)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4,6,6a,10a,10b-hexahydro-2H-benzo[h]chromene-7,10-dione (PubChem CID 11088427) has the molecular formula C18H22O5 and a molecular weight of 318.37 g/mol. Its IUPAC name is (2R,6aS,10aS,10bS)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4,6,6a,10a,10b-hexahydro-2H-benzo[h]chromene-7,10-dione.

Molecular Properties

Compound Name(2R,6aS,10aS,10bS)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4,6,6a,10a,10b-hexahydro-2H-benzo[h]chromene-7,10-dione
PubChem CID11088427
Molecular FormulaC18H22O5
Molecular Weight318.37 g/mol
Exact Mass318.15
IUPAC Name(2R,6aS,10aS,10bS)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4,6,6a,10a,10b-hexahydro-2H-benzo[h]chromene-7,10-dione
SMILESCC1(C)OC[C@H]([C@H]2CCC3=CC[C@@H]4C(=O)C=CC(=O)[C@@H]4[C@@H]3O2)O1
InChIInChI=1S/C18H22O5/c1-18(2)21-9-15(23-18)14-8-4-10-3-5-11-12(19)6-7-13(20)16(11)17(10)22-14/h3,6-7,11,14-17H,4-5,8-9H2,1-2H3/t11-,14-,15-,16-,17-/m1/s1
InChIKeyQCWWWXPJQQLTHL-JSPVNYKOSA-N
XLogP1.96
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R,6aS,10aS,10bS)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4,6,6a,10a,10b-hexahydro-2H-benzo[h]chromene-7,10-dione with MolForge

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Launch Full Analysis

Related Compounds

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CID 134134102
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CID 10924727
(2R,6aS,9aS,9bS)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4,6,6a,9a,9b-hexahydro-2H-furo[3,4-h]chromene-7,9-dione
CID 10881382
[(1R,4aS,8aS)-3-(4-methylpent-3-enyl)-5,8-dioxo-1,4,4a,8a-tetrahydronaphthalen-1-yl] acetate
CID 11066599
methyl 2-[[(5S,6S)-6-ethenyl-2,2,4,4-tetramethyl-1,3-dioxan-5-yl]methyl]-5-oxocyclopentene-1-carboxylate
CID 11141819
(4'aR,8'S,8'aR)-8'-methoxy-2',5,5-trimethylspiro[1,3-dioxane-2,4'-4a,5,8,8a-tetrahydronaphthalene]-1'-one
CID 11162151
(2S,3R,6S)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-propan-2-yl-2-[(E)-prop-1-enyl]oxan-4-one
CID 11277531
(2R,3S,6R)-6-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-propan-2-yl-2-[(E)-prop-1-enyl]oxan-4-one
CID 11323527
(2R,6aS,9aS,9bS)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4,6,6a,9a,9b-hexahydro-2H-furo[3,4-h]chromene-7,9-dione
CID 101229757
(2R,6aS,10aS,10bS)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4,6,6a,10a,10b-hexahydro-2H-benzo[h]chromene-7,10-dione
CID 101229760

Frequently Asked Questions

What is the IUPAC name of (2R,6aS,10aS,10bS)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4,6,6a,10a,10b-hexahydro-2H-benzo[h]chromene-7,10-dione?
The IUPAC name of (2R,6aS,10aS,10bS)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4,6,6a,10a,10b-hexahydro-2H-benzo[h]chromene-7,10-dione (CID 11088427) is (2R,6aS,10aS,10bS)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4,6,6a,10a,10b-hexahydro-2H-benzo[h]chromene-7,10-dione.
What is the SMILES notation for (2R,6aS,10aS,10bS)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4,6,6a,10a,10b-hexahydro-2H-benzo[h]chromene-7,10-dione?
The canonical SMILES for (2R,6aS,10aS,10bS)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4,6,6a,10a,10b-hexahydro-2H-benzo[h]chromene-7,10-dione is CC1(C)OC[C@H]([C@H]2CCC3=CC[C@@H]4C(=O)C=CC(=O)[C@@H]4[C@@H]3O2)O1.
What is the InChIKey of (2R,6aS,10aS,10bS)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4,6,6a,10a,10b-hexahydro-2H-benzo[h]chromene-7,10-dione?
The InChIKey is QCWWWXPJQQLTHL-JSPVNYKOSA-N. The full InChI is InChI=1S/C18H22O5/c1-18(2)21-9-15(23-18)14-8-4-10-3-5-11-12(19)6-7-13(20)16(11)17(10)22-14/h3,6-7,11,14-17H,4-5,8-9H2,1-2H3/t11-,14-,15-,16-,17-/m1/s1.
What are the key properties of (2R,6aS,10aS,10bS)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4,6,6a,10a,10b-hexahydro-2H-benzo[h]chromene-7,10-dione?
(2R,6aS,10aS,10bS)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4,6,6a,10a,10b-hexahydro-2H-benzo[h]chromene-7,10-dione has a molecular weight of 318.37 g/mol, XLogP of 1.96, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6aS,10aS,10bS)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,4,6,6a,10a,10b-hexahydro-2H-benzo[h]chromene-7,10-dione is sourced from PubChem (CID 11088427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).