5-[(3'aS,4'R,7'aS)-7'a-methyl-6'-prop-1-en-2-ylspiro[1,3-dioxolane-2,1'-3,3a,4,7-tetrahydro-2H-indene]-4'-yl]-2-methylpent-1-en-3-one

C21H30O3 — CID 134840802

IUPAC5-[(3'aS,4'R,7'aS)-7'a-methyl-6'-prop-1-en-2-ylspiro[1,3-dioxolane-2,1'-3,3a,4,7-tetrahydro-2H-indene]-4'-yl]-2-methylpent-1-en-3-one
SMILESC=C(C)C(=O)CC[C@@H]1C=C(C(=C)C)C[C@@]2(C)[C@H]1CCC21OCCO1
InChIInChI=1S/C21H30O3/c1-14(2)17-12-16(6-7-19(22)15(3)4)18-8-9-21(20(18,5)13-17)23-10-11-24-21/h12,16,18H,1,3,6-11,13H2,2,4-5H3/t16-,18+,20+/m1/s1
InChIKeySOIJPOMRYWDNCU-KPFFTGBYSA-N
MW330.47 g/mol
LogP4.59
Rot. Bonds5

About 5-[(3'aS,4'R,7'aS)-7'a-methyl-6'-prop-1-en-2-ylspiro[1,3-dioxolane-2,1'-3,3a,4,7-tetrahydro-2H-indene]-4'-yl]-2-methylpent-1-en-3-one

5-[(3'aS,4'R,7'aS)-7'a-methyl-6'-prop-1-en-2-ylspiro[1,3-dioxolane-2,1'-3,3a,4,7-tetrahydro-2H-indene]-4'-yl]-2-methylpent-1-en-3-one (PubChem CID 134840802) has the molecular formula C21H30O3 and a molecular weight of 330.47 g/mol. Its IUPAC name is 5-[(3'aS,4'R,7'aS)-7'a-methyl-6'-prop-1-en-2-ylspiro[1,3-dioxolane-2,1'-3,3a,4,7-tetrahydro-2H-indene]-4'-yl]-2-methylpent-1-en-3-one.

Molecular Properties

Compound Name5-[(3'aS,4'R,7'aS)-7'a-methyl-6'-prop-1-en-2-ylspiro[1,3-dioxolane-2,1'-3,3a,4,7-tetrahydro-2H-indene]-4'-yl]-2-methylpent-1-en-3-one
PubChem CID134840802
Molecular FormulaC21H30O3
Molecular Weight330.47 g/mol
Exact Mass330.22
IUPAC Name5-[(3'aS,4'R,7'aS)-7'a-methyl-6'-prop-1-en-2-ylspiro[1,3-dioxolane-2,1'-3,3a,4,7-tetrahydro-2H-indene]-4'-yl]-2-methylpent-1-en-3-one
SMILESC=C(C)C(=O)CC[C@@H]1C=C(C(=C)C)C[C@@]2(C)[C@H]1CCC21OCCO1
InChIInChI=1S/C21H30O3/c1-14(2)17-12-16(6-7-19(22)15(3)4)18-8-9-21(20(18,5)13-17)23-10-11-24-21/h12,16,18H,1,3,6-11,13H2,2,4-5H3/t16-,18+,20+/m1/s1
InChIKeySOIJPOMRYWDNCU-KPFFTGBYSA-N
XLogP4.59
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 5-[(3'aS,4'R,7'aS)-7'a-methyl-6'-prop-1-en-2-ylspiro[1,3-dioxolane-2,1'-3,3a,4,7-tetrahydro-2H-indene]-4'-yl]-2-methylpent-1-en-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(3'aS,4'R,7'aS)-7'a-methyl-6'-prop-1-en-2-ylspiro[1,3-dioxolane-2,1'-3,3a,4,7-tetrahydro-2H-indene]-4'-yl]-2-methylpent-1-en-3-one?
The IUPAC name of 5-[(3'aS,4'R,7'aS)-7'a-methyl-6'-prop-1-en-2-ylspiro[1,3-dioxolane-2,1'-3,3a,4,7-tetrahydro-2H-indene]-4'-yl]-2-methylpent-1-en-3-one (CID 134840802) is 5-[(3'aS,4'R,7'aS)-7'a-methyl-6'-prop-1-en-2-ylspiro[1,3-dioxolane-2,1'-3,3a,4,7-tetrahydro-2H-indene]-4'-yl]-2-methylpent-1-en-3-one.
What is the SMILES notation for 5-[(3'aS,4'R,7'aS)-7'a-methyl-6'-prop-1-en-2-ylspiro[1,3-dioxolane-2,1'-3,3a,4,7-tetrahydro-2H-indene]-4'-yl]-2-methylpent-1-en-3-one?
The canonical SMILES for 5-[(3'aS,4'R,7'aS)-7'a-methyl-6'-prop-1-en-2-ylspiro[1,3-dioxolane-2,1'-3,3a,4,7-tetrahydro-2H-indene]-4'-yl]-2-methylpent-1-en-3-one is C=C(C)C(=O)CC[C@@H]1C=C(C(=C)C)C[C@@]2(C)[C@H]1CCC21OCCO1.
What is the InChIKey of 5-[(3'aS,4'R,7'aS)-7'a-methyl-6'-prop-1-en-2-ylspiro[1,3-dioxolane-2,1'-3,3a,4,7-tetrahydro-2H-indene]-4'-yl]-2-methylpent-1-en-3-one?
The InChIKey is SOIJPOMRYWDNCU-KPFFTGBYSA-N. The full InChI is InChI=1S/C21H30O3/c1-14(2)17-12-16(6-7-19(22)15(3)4)18-8-9-21(20(18,5)13-17)23-10-11-24-21/h12,16,18H,1,3,6-11,13H2,2,4-5H3/t16-,18+,20+/m1/s1.
What are the key properties of 5-[(3'aS,4'R,7'aS)-7'a-methyl-6'-prop-1-en-2-ylspiro[1,3-dioxolane-2,1'-3,3a,4,7-tetrahydro-2H-indene]-4'-yl]-2-methylpent-1-en-3-one?
5-[(3'aS,4'R,7'aS)-7'a-methyl-6'-prop-1-en-2-ylspiro[1,3-dioxolane-2,1'-3,3a,4,7-tetrahydro-2H-indene]-4'-yl]-2-methylpent-1-en-3-one has a molecular weight of 330.47 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3'aS,4'R,7'aS)-7'a-methyl-6'-prop-1-en-2-ylspiro[1,3-dioxolane-2,1'-3,3a,4,7-tetrahydro-2H-indene]-4'-yl]-2-methylpent-1-en-3-one is sourced from PubChem (CID 134840802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).