(3aR,6S,7R,7aR)-6-ethenyl-2,2,6,7-tetramethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one;(3S,4R)-4-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylpent-1-en-3-ol

C24H40O8 — CID 159239338

IUPAC(3aR,6S,7R,7aR)-6-ethenyl-2,2,6,7-tetramethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one;(3S,4R)-4-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylpent-1-en-3-ol
SMILESC=C[C@](C)(O)[C@H](C)[C@H]1OC(C)(C)O[C@H]1CO.C=C[C@]1(C)OC(=O)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1C
InChIInChI=1S/C12H18O4.C12H22O4/c1-6-12(5)7(2)8-9(10(13)16-12)15-11(3,4)14-8;1-6-12(5,14)8(2)10-9(7-13)15-11(3,4)16-10/h6-9H,1H2,2-5H3;6,8-10,13-14H,1,7H2,2-5H3/t7-,8-,9-,12+;8-,9+,10-,12+/m11/s1
InChIKeyKTWMVSHSYKOBMG-SMQWLYLPSA-N
MW456.58 g/mol
LogP2.72
Rot. Bonds5

About (3aR,6S,7R,7aR)-6-ethenyl-2,2,6,7-tetramethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one;(3S,4R)-4-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylpent-1-en-3-ol

(3aR,6S,7R,7aR)-6-ethenyl-2,2,6,7-tetramethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one;(3S,4R)-4-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylpent-1-en-3-ol (PubChem CID 159239338) has the molecular formula C24H40O8 and a molecular weight of 456.58 g/mol. Its IUPAC name is (3aR,6S,7R,7aR)-6-ethenyl-2,2,6,7-tetramethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one;(3S,4R)-4-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylpent-1-en-3-ol.

Molecular Properties

Compound Name(3aR,6S,7R,7aR)-6-ethenyl-2,2,6,7-tetramethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one;(3S,4R)-4-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylpent-1-en-3-ol
PubChem CID159239338
Molecular FormulaC24H40O8
Molecular Weight456.58 g/mol
Exact Mass456.27
IUPAC Name(3aR,6S,7R,7aR)-6-ethenyl-2,2,6,7-tetramethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one;(3S,4R)-4-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylpent-1-en-3-ol
SMILESC=C[C@](C)(O)[C@H](C)[C@H]1OC(C)(C)O[C@H]1CO.C=C[C@]1(C)OC(=O)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1C
InChIInChI=1S/C12H18O4.C12H22O4/c1-6-12(5)7(2)8-9(10(13)16-12)15-11(3,4)14-8;1-6-12(5,14)8(2)10-9(7-13)15-11(3,4)16-10/h6-9H,1H2,2-5H3;6,8-10,13-14H,1,7H2,2-5H3/t7-,8-,9-,12+;8-,9+,10-,12+/m11/s1
InChIKeyKTWMVSHSYKOBMG-SMQWLYLPSA-N
XLogP2.72
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.58
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3aR,6S,7R,7aR)-6-ethenyl-2,2,6,7-tetramethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one;(3S,4R)-4-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylpent-1-en-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6S,7R,7aR)-6-ethenyl-2,2,6,7-tetramethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one;(3S,4R)-4-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylpent-1-en-3-ol?
The IUPAC name of (3aR,6S,7R,7aR)-6-ethenyl-2,2,6,7-tetramethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one;(3S,4R)-4-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylpent-1-en-3-ol (CID 159239338) is (3aR,6S,7R,7aR)-6-ethenyl-2,2,6,7-tetramethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one;(3S,4R)-4-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylpent-1-en-3-ol.
What is the SMILES notation for (3aR,6S,7R,7aR)-6-ethenyl-2,2,6,7-tetramethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one;(3S,4R)-4-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylpent-1-en-3-ol?
The canonical SMILES for (3aR,6S,7R,7aR)-6-ethenyl-2,2,6,7-tetramethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one;(3S,4R)-4-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylpent-1-en-3-ol is C=C[C@](C)(O)[C@H](C)[C@H]1OC(C)(C)O[C@H]1CO.C=C[C@]1(C)OC(=O)[C@@H]2OC(C)(C)O[C@@H]2[C@H]1C.
What is the InChIKey of (3aR,6S,7R,7aR)-6-ethenyl-2,2,6,7-tetramethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one;(3S,4R)-4-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylpent-1-en-3-ol?
The InChIKey is KTWMVSHSYKOBMG-SMQWLYLPSA-N. The full InChI is InChI=1S/C12H18O4.C12H22O4/c1-6-12(5)7(2)8-9(10(13)16-12)15-11(3,4)14-8;1-6-12(5,14)8(2)10-9(7-13)15-11(3,4)16-10/h6-9H,1H2,2-5H3;6,8-10,13-14H,1,7H2,2-5H3/t7-,8-,9-,12+;8-,9+,10-,12+/m11/s1.
What are the key properties of (3aR,6S,7R,7aR)-6-ethenyl-2,2,6,7-tetramethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one;(3S,4R)-4-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylpent-1-en-3-ol?
(3aR,6S,7R,7aR)-6-ethenyl-2,2,6,7-tetramethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one;(3S,4R)-4-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylpent-1-en-3-ol has a molecular weight of 456.58 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,7R,7aR)-6-ethenyl-2,2,6,7-tetramethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one;(3S,4R)-4-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylpent-1-en-3-ol is sourced from PubChem (CID 159239338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).