[2-[(3S,4aR,10aS,10bS)-7,7,10a-trimethyl-4a,5,6,6a,8,9,10,10b-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]-6-methoxy-4-nitrophenyl] acetate

C24H33NO7 — CID 10718279

IUPAC[2-[(3S,4aR,10aS,10bS)-7,7,10a-trimethyl-4a,5,6,6a,8,9,10,10b-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]-6-methoxy-4-nitrophenyl] acetate
SMILESCOc1cc([N+](=O)[O-])cc([C@H]2OC[C@H]3[C@@H](CCC4C(C)(C)CCC[C@@]43C)O2)c1OC(C)=O
InChIInChI=1S/C24H33NO7/c1-14(26)31-21-16(11-15(25(27)28)12-19(21)29-5)22-30-13-17-18(32-22)7-8-20-23(2,3)9-6-10-24(17,20)4/h11-12,17-18,20,22H,6-10,13H2,1-5H3/t17-,18+,20?,22-,24+/m0/s1
InChIKeyFMXJQOZMNVEVER-CQQCQHKFSA-N
MW447.53 g/mol
LogP5.19
Rot. Bonds4

About [2-[(3S,4aR,10aS,10bS)-7,7,10a-trimethyl-4a,5,6,6a,8,9,10,10b-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]-6-methoxy-4-nitrophenyl] acetate

[2-[(3S,4aR,10aS,10bS)-7,7,10a-trimethyl-4a,5,6,6a,8,9,10,10b-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]-6-methoxy-4-nitrophenyl] acetate (PubChem CID 10718279) has the molecular formula C24H33NO7 and a molecular weight of 447.53 g/mol. Its IUPAC name is [2-[(3S,4aR,10aS,10bS)-7,7,10a-trimethyl-4a,5,6,6a,8,9,10,10b-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]-6-methoxy-4-nitrophenyl] acetate.

Molecular Properties

Compound Name[2-[(3S,4aR,10aS,10bS)-7,7,10a-trimethyl-4a,5,6,6a,8,9,10,10b-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]-6-methoxy-4-nitrophenyl] acetate
PubChem CID10718279
Molecular FormulaC24H33NO7
Molecular Weight447.53 g/mol
Exact Mass447.23
IUPAC Name[2-[(3S,4aR,10aS,10bS)-7,7,10a-trimethyl-4a,5,6,6a,8,9,10,10b-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]-6-methoxy-4-nitrophenyl] acetate
SMILESCOc1cc([N+](=O)[O-])cc([C@H]2OC[C@H]3[C@@H](CCC4C(C)(C)CCC[C@@]43C)O2)c1OC(C)=O
InChIInChI=1S/C24H33NO7/c1-14(26)31-21-16(11-15(25(27)28)12-19(21)29-5)22-30-13-17-18(32-22)7-8-20-23(2,3)9-6-10-24(17,20)4/h11-12,17-18,20,22H,6-10,13H2,1-5H3/t17-,18+,20?,22-,24+/m0/s1
InChIKeyFMXJQOZMNVEVER-CQQCQHKFSA-N
XLogP5.19
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.53
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-[(3S,4aR,10aS,10bS)-7,7,10a-trimethyl-4a,5,6,6a,8,9,10,10b-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]-6-methoxy-4-nitrophenyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[(3S,4aR,10aS,10bS)-7,7,10a-trimethyl-4a,5,6,6a,8,9,10,10b-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]-6-methoxy-4-nitrophenyl] acetate?
The IUPAC name of [2-[(3S,4aR,10aS,10bS)-7,7,10a-trimethyl-4a,5,6,6a,8,9,10,10b-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]-6-methoxy-4-nitrophenyl] acetate (CID 10718279) is [2-[(3S,4aR,10aS,10bS)-7,7,10a-trimethyl-4a,5,6,6a,8,9,10,10b-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]-6-methoxy-4-nitrophenyl] acetate.
What is the SMILES notation for [2-[(3S,4aR,10aS,10bS)-7,7,10a-trimethyl-4a,5,6,6a,8,9,10,10b-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]-6-methoxy-4-nitrophenyl] acetate?
The canonical SMILES for [2-[(3S,4aR,10aS,10bS)-7,7,10a-trimethyl-4a,5,6,6a,8,9,10,10b-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]-6-methoxy-4-nitrophenyl] acetate is COc1cc([N+](=O)[O-])cc([C@H]2OC[C@H]3[C@@H](CCC4C(C)(C)CCC[C@@]43C)O2)c1OC(C)=O.
What is the InChIKey of [2-[(3S,4aR,10aS,10bS)-7,7,10a-trimethyl-4a,5,6,6a,8,9,10,10b-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]-6-methoxy-4-nitrophenyl] acetate?
The InChIKey is FMXJQOZMNVEVER-CQQCQHKFSA-N. The full InChI is InChI=1S/C24H33NO7/c1-14(26)31-21-16(11-15(25(27)28)12-19(21)29-5)22-30-13-17-18(32-22)7-8-20-23(2,3)9-6-10-24(17,20)4/h11-12,17-18,20,22H,6-10,13H2,1-5H3/t17-,18+,20?,22-,24+/m0/s1.
What are the key properties of [2-[(3S,4aR,10aS,10bS)-7,7,10a-trimethyl-4a,5,6,6a,8,9,10,10b-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]-6-methoxy-4-nitrophenyl] acetate?
[2-[(3S,4aR,10aS,10bS)-7,7,10a-trimethyl-4a,5,6,6a,8,9,10,10b-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]-6-methoxy-4-nitrophenyl] acetate has a molecular weight of 447.53 g/mol, XLogP of 5.19, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3S,4aR,10aS,10bS)-7,7,10a-trimethyl-4a,5,6,6a,8,9,10,10b-octahydro-1H-naphtho[2,1-d][1,3]dioxin-3-yl]-6-methoxy-4-nitrophenyl] acetate is sourced from PubChem (CID 10718279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).