[(3aS,5R,5aR,9aS,9bS)-2,2,5a,9-tetramethyl-8-prop-2-enoxycarbonyloxy-4,5,6,7,9a,9b-hexahydro-3aH-naphtho[1,2-d][1,3]dioxol-5-yl] 4-nitrobenzoate

C26H31NO9 — CID 71663441

IUPAC[(3aS,5R,5aR,9aS,9bS)-2,2,5a,9-tetramethyl-8-prop-2-enoxycarbonyloxy-4,5,6,7,9a,9b-hexahydro-3aH-naphtho[1,2-d][1,3]dioxol-5-yl] 4-nitrobenzoate
SMILESC=CCOC(=O)OC1=C(C)[C@H]2[C@@H]3OC(C)(C)O[C@H]3C[C@@H](OC(=O)c3ccc([N+](=O)[O-])cc3)[C@]2(C)CC1
InChIInChI=1S/C26H31NO9/c1-6-13-32-24(29)33-18-11-12-26(5)20(34-23(28)16-7-9-17(10-8-16)27(30)31)14-19-22(21(26)15(18)2)36-25(3,4)35-19/h6-10,19-22H,1,11-14H2,2-5H3/t19-,20+,21-,22+,26-/m0/s1
InChIKeyOLWRMDSTOSRSKK-DTUNTVCMSA-N
MW501.53 g/mol
LogP5.07
Rot. Bonds6

About [(3aS,5R,5aR,9aS,9bS)-2,2,5a,9-tetramethyl-8-prop-2-enoxycarbonyloxy-4,5,6,7,9a,9b-hexahydro-3aH-naphtho[1,2-d][1,3]dioxol-5-yl] 4-nitrobenzoate

[(3aS,5R,5aR,9aS,9bS)-2,2,5a,9-tetramethyl-8-prop-2-enoxycarbonyloxy-4,5,6,7,9a,9b-hexahydro-3aH-naphtho[1,2-d][1,3]dioxol-5-yl] 4-nitrobenzoate (PubChem CID 71663441) has the molecular formula C26H31NO9 and a molecular weight of 501.53 g/mol. Its IUPAC name is [(3aS,5R,5aR,9aS,9bS)-2,2,5a,9-tetramethyl-8-prop-2-enoxycarbonyloxy-4,5,6,7,9a,9b-hexahydro-3aH-naphtho[1,2-d][1,3]dioxol-5-yl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(3aS,5R,5aR,9aS,9bS)-2,2,5a,9-tetramethyl-8-prop-2-enoxycarbonyloxy-4,5,6,7,9a,9b-hexahydro-3aH-naphtho[1,2-d][1,3]dioxol-5-yl] 4-nitrobenzoate
PubChem CID71663441
Molecular FormulaC26H31NO9
Molecular Weight501.53 g/mol
Exact Mass501.20
IUPAC Name[(3aS,5R,5aR,9aS,9bS)-2,2,5a,9-tetramethyl-8-prop-2-enoxycarbonyloxy-4,5,6,7,9a,9b-hexahydro-3aH-naphtho[1,2-d][1,3]dioxol-5-yl] 4-nitrobenzoate
SMILESC=CCOC(=O)OC1=C(C)[C@H]2[C@@H]3OC(C)(C)O[C@H]3C[C@@H](OC(=O)c3ccc([N+](=O)[O-])cc3)[C@]2(C)CC1
InChIInChI=1S/C26H31NO9/c1-6-13-32-24(29)33-18-11-12-26(5)20(34-23(28)16-7-9-17(10-8-16)27(30)31)14-19-22(21(26)15(18)2)36-25(3,4)35-19/h6-10,19-22H,1,11-14H2,2-5H3/t19-,20+,21-,22+,26-/m0/s1
InChIKeyOLWRMDSTOSRSKK-DTUNTVCMSA-N
XLogP5.07
TPSA123.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.53
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(3aS,5R,5aR,9aS,9bS)-2,2,5a,9-tetramethyl-8-prop-2-enoxycarbonyloxy-4,5,6,7,9a,9b-hexahydro-3aH-naphtho[1,2-d][1,3]dioxol-5-yl] 4-nitrobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,5R,5aR,9aS,9bS)-2,2,5a,9-tetramethyl-8-prop-2-enoxycarbonyloxy-4,5,6,7,9a,9b-hexahydro-3aH-naphtho[1,2-d][1,3]dioxol-5-yl] 4-nitrobenzoate?
The IUPAC name of [(3aS,5R,5aR,9aS,9bS)-2,2,5a,9-tetramethyl-8-prop-2-enoxycarbonyloxy-4,5,6,7,9a,9b-hexahydro-3aH-naphtho[1,2-d][1,3]dioxol-5-yl] 4-nitrobenzoate (CID 71663441) is [(3aS,5R,5aR,9aS,9bS)-2,2,5a,9-tetramethyl-8-prop-2-enoxycarbonyloxy-4,5,6,7,9a,9b-hexahydro-3aH-naphtho[1,2-d][1,3]dioxol-5-yl] 4-nitrobenzoate.
What is the SMILES notation for [(3aS,5R,5aR,9aS,9bS)-2,2,5a,9-tetramethyl-8-prop-2-enoxycarbonyloxy-4,5,6,7,9a,9b-hexahydro-3aH-naphtho[1,2-d][1,3]dioxol-5-yl] 4-nitrobenzoate?
The canonical SMILES for [(3aS,5R,5aR,9aS,9bS)-2,2,5a,9-tetramethyl-8-prop-2-enoxycarbonyloxy-4,5,6,7,9a,9b-hexahydro-3aH-naphtho[1,2-d][1,3]dioxol-5-yl] 4-nitrobenzoate is C=CCOC(=O)OC1=C(C)[C@H]2[C@@H]3OC(C)(C)O[C@H]3C[C@@H](OC(=O)c3ccc([N+](=O)[O-])cc3)[C@]2(C)CC1.
What is the InChIKey of [(3aS,5R,5aR,9aS,9bS)-2,2,5a,9-tetramethyl-8-prop-2-enoxycarbonyloxy-4,5,6,7,9a,9b-hexahydro-3aH-naphtho[1,2-d][1,3]dioxol-5-yl] 4-nitrobenzoate?
The InChIKey is OLWRMDSTOSRSKK-DTUNTVCMSA-N. The full InChI is InChI=1S/C26H31NO9/c1-6-13-32-24(29)33-18-11-12-26(5)20(34-23(28)16-7-9-17(10-8-16)27(30)31)14-19-22(21(26)15(18)2)36-25(3,4)35-19/h6-10,19-22H,1,11-14H2,2-5H3/t19-,20+,21-,22+,26-/m0/s1.
What are the key properties of [(3aS,5R,5aR,9aS,9bS)-2,2,5a,9-tetramethyl-8-prop-2-enoxycarbonyloxy-4,5,6,7,9a,9b-hexahydro-3aH-naphtho[1,2-d][1,3]dioxol-5-yl] 4-nitrobenzoate?
[(3aS,5R,5aR,9aS,9bS)-2,2,5a,9-tetramethyl-8-prop-2-enoxycarbonyloxy-4,5,6,7,9a,9b-hexahydro-3aH-naphtho[1,2-d][1,3]dioxol-5-yl] 4-nitrobenzoate has a molecular weight of 501.53 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,5R,5aR,9aS,9bS)-2,2,5a,9-tetramethyl-8-prop-2-enoxycarbonyloxy-4,5,6,7,9a,9b-hexahydro-3aH-naphtho[1,2-d][1,3]dioxol-5-yl] 4-nitrobenzoate is sourced from PubChem (CID 71663441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).