(3aS,4R,5S,6aR)-5-(phenylmethoxymethoxy)-4-(phenylmethoxymethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C24H28O6 — CID 67345273

IUPAC(3aS,4R,5S,6aR)-5-(phenylmethoxymethoxy)-4-(phenylmethoxymethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESO=C1C[C@H]2[C@H](COCOCc3ccccc3)[C@@H](OCOCc3ccccc3)C[C@H]2O1
InChIInChI=1S/C24H28O6/c25-24-11-20-21(15-28-16-26-13-18-7-3-1-4-8-18)22(12-23(20)30-24)29-17-27-14-19-9-5-2-6-10-19/h1-10,20-23H,11-17H2/t20-,21-,22-,23+/m0/s1
InChIKeyHZFUUIPAHZCJKA-CWBXHPNXSA-N
MW412.48 g/mol
LogP3.69
Rot. Bonds11

About (3aS,4R,5S,6aR)-5-(phenylmethoxymethoxy)-4-(phenylmethoxymethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

(3aS,4R,5S,6aR)-5-(phenylmethoxymethoxy)-4-(phenylmethoxymethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 67345273) has the molecular formula C24H28O6 and a molecular weight of 412.48 g/mol. Its IUPAC name is (3aS,4R,5S,6aR)-5-(phenylmethoxymethoxy)-4-(phenylmethoxymethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aS,4R,5S,6aR)-5-(phenylmethoxymethoxy)-4-(phenylmethoxymethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID67345273
Molecular FormulaC24H28O6
Molecular Weight412.48 g/mol
Exact Mass412.19
IUPAC Name(3aS,4R,5S,6aR)-5-(phenylmethoxymethoxy)-4-(phenylmethoxymethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESO=C1C[C@H]2[C@H](COCOCc3ccccc3)[C@@H](OCOCc3ccccc3)C[C@H]2O1
InChIInChI=1S/C24H28O6/c25-24-11-20-21(15-28-16-26-13-18-7-3-1-4-8-18)22(12-23(20)30-24)29-17-27-14-19-9-5-2-6-10-19/h1-10,20-23H,11-17H2/t20-,21-,22-,23+/m0/s1
InChIKeyHZFUUIPAHZCJKA-CWBXHPNXSA-N
XLogP3.69
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (3aS,4R,5S,6aR)-5-(phenylmethoxymethoxy)-4-(phenylmethoxymethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one with MolForge

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Related Compounds

5-phenylmethoxy-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 14002041
(5R,6aS)-5-phenylmethoxy-4-[tri(propan-2-yl)silyloxymethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 66786814
(6aR)-5-(methoxymethoxy)-4-(methoxymethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 122698821
[(3aS,4R,5S,6aR)-2-oxo-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-phenylbenzoate
CID 127264464
(3aS,6R,7aS)-6-(phenylmethoxymethyl)-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 23254450
[(3aS,4R,5S,6aR)-5-benzoyloxy-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-yl]methyl benzoate
CID 102356845
(4R,5R)-4-phenylmethoxy-5-(phenylmethoxymethyl)oxolan-2-one
CID 10686548
(3aR,4S,5S,6R,6aR)-6-bromo-5-hydroxy-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 11198614
[(3aR)-4-(hydroxymethyl)-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] benzoate
CID 68522348
(1S,2S,3S,4R)-2,3-bis(phenylmethoxymethyl)bicyclo[2.1.0]pentane
CID 166976209
6-[(4-phenylphenyl)methoxy]-8-piperidin-1-yl-2-oxabicyclo[3.2.1]octan-3-one
CID 12786307
(3aR,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[tert-butyl(diphenyl)silyl]oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 70653983

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,5S,6aR)-5-(phenylmethoxymethoxy)-4-(phenylmethoxymethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aS,4R,5S,6aR)-5-(phenylmethoxymethoxy)-4-(phenylmethoxymethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 67345273) is (3aS,4R,5S,6aR)-5-(phenylmethoxymethoxy)-4-(phenylmethoxymethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aS,4R,5S,6aR)-5-(phenylmethoxymethoxy)-4-(phenylmethoxymethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aS,4R,5S,6aR)-5-(phenylmethoxymethoxy)-4-(phenylmethoxymethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is O=C1C[C@H]2[C@H](COCOCc3ccccc3)[C@@H](OCOCc3ccccc3)C[C@H]2O1.
What is the InChIKey of (3aS,4R,5S,6aR)-5-(phenylmethoxymethoxy)-4-(phenylmethoxymethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is HZFUUIPAHZCJKA-CWBXHPNXSA-N. The full InChI is InChI=1S/C24H28O6/c25-24-11-20-21(15-28-16-26-13-18-7-3-1-4-8-18)22(12-23(20)30-24)29-17-27-14-19-9-5-2-6-10-19/h1-10,20-23H,11-17H2/t20-,21-,22-,23+/m0/s1.
What are the key properties of (3aS,4R,5S,6aR)-5-(phenylmethoxymethoxy)-4-(phenylmethoxymethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aS,4R,5S,6aR)-5-(phenylmethoxymethoxy)-4-(phenylmethoxymethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 412.48 g/mol, XLogP of 3.69, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,5S,6aR)-5-(phenylmethoxymethoxy)-4-(phenylmethoxymethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 67345273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).