[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 5-methyl-2-prop-1-en-2-ylhex-4-enoate

C22H34O7 — CID 10549515

IUPAC[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 5-methyl-2-prop-1-en-2-ylhex-4-enoate
SMILESC=C(C)C(CC=C(C)C)C(=O)O[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C22H34O7/c1-12(2)9-10-14(13(3)4)19(23)25-17-16(15-11-24-21(5,6)27-15)26-20-18(17)28-22(7,8)29-20/h9,14-18,20H,3,10-11H2,1-2,4-8H3/t14?,15-,16-,17+,18-,20-/m1/s1
InChIKeyQETWSIAAWWBDMI-NZQYIPQKSA-N
MW410.51 g/mol
LogP3.47
Rot. Bonds6

About [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 5-methyl-2-prop-1-en-2-ylhex-4-enoate

[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 5-methyl-2-prop-1-en-2-ylhex-4-enoate (PubChem CID 10549515) has the molecular formula C22H34O7 and a molecular weight of 410.51 g/mol. Its IUPAC name is [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 5-methyl-2-prop-1-en-2-ylhex-4-enoate.

Molecular Properties

Compound Name[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 5-methyl-2-prop-1-en-2-ylhex-4-enoate
PubChem CID10549515
Molecular FormulaC22H34O7
Molecular Weight410.51 g/mol
Exact Mass410.23
IUPAC Name[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 5-methyl-2-prop-1-en-2-ylhex-4-enoate
SMILESC=C(C)C(CC=C(C)C)C(=O)O[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C22H34O7/c1-12(2)9-10-14(13(3)4)19(23)25-17-16(15-11-24-21(5,6)27-15)26-20-18(17)28-22(7,8)29-20/h9,14-18,20H,3,10-11H2,1-2,4-8H3/t14?,15-,16-,17+,18-,20-/m1/s1
InChIKeyQETWSIAAWWBDMI-NZQYIPQKSA-N
XLogP3.47
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 5-methyl-2-prop-1-en-2-ylhex-4-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 5-methyl-2-prop-1-en-2-ylhex-4-enoate?
The IUPAC name of [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 5-methyl-2-prop-1-en-2-ylhex-4-enoate (CID 10549515) is [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 5-methyl-2-prop-1-en-2-ylhex-4-enoate.
What is the SMILES notation for [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 5-methyl-2-prop-1-en-2-ylhex-4-enoate?
The canonical SMILES for [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 5-methyl-2-prop-1-en-2-ylhex-4-enoate is C=C(C)C(CC=C(C)C)C(=O)O[C@@H]1[C@H]2OC(C)(C)O[C@H]2O[C@@H]1[C@H]1COC(C)(C)O1.
What is the InChIKey of [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 5-methyl-2-prop-1-en-2-ylhex-4-enoate?
The InChIKey is QETWSIAAWWBDMI-NZQYIPQKSA-N. The full InChI is InChI=1S/C22H34O7/c1-12(2)9-10-14(13(3)4)19(23)25-17-16(15-11-24-21(5,6)27-15)26-20-18(17)28-22(7,8)29-20/h9,14-18,20H,3,10-11H2,1-2,4-8H3/t14?,15-,16-,17+,18-,20-/m1/s1.
What are the key properties of [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 5-methyl-2-prop-1-en-2-ylhex-4-enoate?
[(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 5-methyl-2-prop-1-en-2-ylhex-4-enoate has a molecular weight of 410.51 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5R,6S,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] 5-methyl-2-prop-1-en-2-ylhex-4-enoate is sourced from PubChem (CID 10549515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).