methyl 2-[(3R,5aS,6R,9S,9aR)-9a-formyl-3-hydroxy-3,6-dimethyl-5,5a,6,7,8,9-hexahydro-4H-benzo[c]dioxepin-9-yl]prop-2-enoate

C16H24O6 — CID 14565755

IUPACmethyl 2-[(3R,5aS,6R,9S,9aR)-9a-formyl-3-hydroxy-3,6-dimethyl-5,5a,6,7,8,9-hexahydro-4H-benzo[c]dioxepin-9-yl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@H]1CC[C@@H](C)[C@@H]2CC[C@](C)(O)OO[C@@]12C=O
InChIInChI=1S/C16H24O6/c1-10-5-6-13(11(2)14(18)20-4)16(9-17)12(10)7-8-15(3,19)21-22-16/h9-10,12-13,19H,2,5-8H2,1,3-4H3/t10-,12+,13+,15-,16-/m1/s1
InChIKeyLPQGQQHWSJMALE-ZPPJNMKPSA-N
MW312.36 g/mol
LogP1.77
Rot. Bonds3

About methyl 2-[(3R,5aS,6R,9S,9aR)-9a-formyl-3-hydroxy-3,6-dimethyl-5,5a,6,7,8,9-hexahydro-4H-benzo[c]dioxepin-9-yl]prop-2-enoate

methyl 2-[(3R,5aS,6R,9S,9aR)-9a-formyl-3-hydroxy-3,6-dimethyl-5,5a,6,7,8,9-hexahydro-4H-benzo[c]dioxepin-9-yl]prop-2-enoate (PubChem CID 14565755) has the molecular formula C16H24O6 and a molecular weight of 312.36 g/mol. Its IUPAC name is methyl 2-[(3R,5aS,6R,9S,9aR)-9a-formyl-3-hydroxy-3,6-dimethyl-5,5a,6,7,8,9-hexahydro-4H-benzo[c]dioxepin-9-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(3R,5aS,6R,9S,9aR)-9a-formyl-3-hydroxy-3,6-dimethyl-5,5a,6,7,8,9-hexahydro-4H-benzo[c]dioxepin-9-yl]prop-2-enoate
PubChem CID14565755
Molecular FormulaC16H24O6
Molecular Weight312.36 g/mol
Exact Mass312.16
IUPAC Namemethyl 2-[(3R,5aS,6R,9S,9aR)-9a-formyl-3-hydroxy-3,6-dimethyl-5,5a,6,7,8,9-hexahydro-4H-benzo[c]dioxepin-9-yl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@H]1CC[C@@H](C)[C@@H]2CC[C@](C)(O)OO[C@@]12C=O
InChIInChI=1S/C16H24O6/c1-10-5-6-13(11(2)14(18)20-4)16(9-17)12(10)7-8-15(3,19)21-22-16/h9-10,12-13,19H,2,5-8H2,1,3-4H3/t10-,12+,13+,15-,16-/m1/s1
InChIKeyLPQGQQHWSJMALE-ZPPJNMKPSA-N
XLogP1.77
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[(3R,5aS,6R,9S,9aR)-9a-formyl-3-hydroxy-3,6-dimethyl-5,5a,6,7,8,9-hexahydro-4H-benzo[c]dioxepin-9-yl]prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3R,5aS,6R,9S,9aR)-9a-formyl-3-hydroxy-3,6-dimethyl-5,5a,6,7,8,9-hexahydro-4H-benzo[c]dioxepin-9-yl]prop-2-enoate?
The IUPAC name of methyl 2-[(3R,5aS,6R,9S,9aR)-9a-formyl-3-hydroxy-3,6-dimethyl-5,5a,6,7,8,9-hexahydro-4H-benzo[c]dioxepin-9-yl]prop-2-enoate (CID 14565755) is methyl 2-[(3R,5aS,6R,9S,9aR)-9a-formyl-3-hydroxy-3,6-dimethyl-5,5a,6,7,8,9-hexahydro-4H-benzo[c]dioxepin-9-yl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(3R,5aS,6R,9S,9aR)-9a-formyl-3-hydroxy-3,6-dimethyl-5,5a,6,7,8,9-hexahydro-4H-benzo[c]dioxepin-9-yl]prop-2-enoate?
The canonical SMILES for methyl 2-[(3R,5aS,6R,9S,9aR)-9a-formyl-3-hydroxy-3,6-dimethyl-5,5a,6,7,8,9-hexahydro-4H-benzo[c]dioxepin-9-yl]prop-2-enoate is C=C(C(=O)OC)[C@@H]1CC[C@@H](C)[C@@H]2CC[C@](C)(O)OO[C@@]12C=O.
What is the InChIKey of methyl 2-[(3R,5aS,6R,9S,9aR)-9a-formyl-3-hydroxy-3,6-dimethyl-5,5a,6,7,8,9-hexahydro-4H-benzo[c]dioxepin-9-yl]prop-2-enoate?
The InChIKey is LPQGQQHWSJMALE-ZPPJNMKPSA-N. The full InChI is InChI=1S/C16H24O6/c1-10-5-6-13(11(2)14(18)20-4)16(9-17)12(10)7-8-15(3,19)21-22-16/h9-10,12-13,19H,2,5-8H2,1,3-4H3/t10-,12+,13+,15-,16-/m1/s1.
What are the key properties of methyl 2-[(3R,5aS,6R,9S,9aR)-9a-formyl-3-hydroxy-3,6-dimethyl-5,5a,6,7,8,9-hexahydro-4H-benzo[c]dioxepin-9-yl]prop-2-enoate?
methyl 2-[(3R,5aS,6R,9S,9aR)-9a-formyl-3-hydroxy-3,6-dimethyl-5,5a,6,7,8,9-hexahydro-4H-benzo[c]dioxepin-9-yl]prop-2-enoate has a molecular weight of 312.36 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3R,5aS,6R,9S,9aR)-9a-formyl-3-hydroxy-3,6-dimethyl-5,5a,6,7,8,9-hexahydro-4H-benzo[c]dioxepin-9-yl]prop-2-enoate is sourced from PubChem (CID 14565755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).