[(3aS,4S,6E,8S,10E,12S,14E,15aS)-4,12-diacetyloxy-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-8-yl] acetate

C26H34O8 — CID 10254309

IUPAC[(3aS,4S,6E,8S,10E,12S,14E,15aS)-4,12-diacetyloxy-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-8-yl] acetate
SMILESC=C1C(=O)O[C@H]2/C=C(\C)C[C@H](OC(C)=O)/C=C(\C)C[C@H](OC(C)=O)/C=C(\C)C[C@H](OC(C)=O)[C@H]12
InChIInChI=1S/C26H34O8/c1-14-8-21(31-18(5)27)10-15(2)12-23(33-20(7)29)25-17(4)26(30)34-24(25)13-16(3)11-22(9-14)32-19(6)28/h9-10,13,21-25H,4,8,11-12H2,1-3,5-7H3/b14-9+,15-10+,16-13+/t21-,22+,23-,24-,25-/m0/s1
InChIKeyAEECRLMJHMQCTF-YQIRRFBKSA-N
MW474.55 g/mol
LogP3.90
Rot. Bonds3

About [(3aS,4S,6E,8S,10E,12S,14E,15aS)-4,12-diacetyloxy-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-8-yl] acetate

[(3aS,4S,6E,8S,10E,12S,14E,15aS)-4,12-diacetyloxy-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-8-yl] acetate (PubChem CID 10254309) has the molecular formula C26H34O8 and a molecular weight of 474.55 g/mol. Its IUPAC name is [(3aS,4S,6E,8S,10E,12S,14E,15aS)-4,12-diacetyloxy-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-8-yl] acetate.

Molecular Properties

Compound Name[(3aS,4S,6E,8S,10E,12S,14E,15aS)-4,12-diacetyloxy-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-8-yl] acetate
PubChem CID10254309
Molecular FormulaC26H34O8
Molecular Weight474.55 g/mol
Exact Mass474.23
IUPAC Name[(3aS,4S,6E,8S,10E,12S,14E,15aS)-4,12-diacetyloxy-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-8-yl] acetate
SMILESC=C1C(=O)O[C@H]2/C=C(\C)C[C@H](OC(C)=O)/C=C(\C)C[C@H](OC(C)=O)/C=C(\C)C[C@H](OC(C)=O)[C@H]12
InChIInChI=1S/C26H34O8/c1-14-8-21(31-18(5)27)10-15(2)12-23(33-20(7)29)25-17(4)26(30)34-24(25)13-16(3)11-22(9-14)32-19(6)28/h9-10,13,21-25H,4,8,11-12H2,1-3,5-7H3/b14-9+,15-10+,16-13+/t21-,22+,23-,24-,25-/m0/s1
InChIKeyAEECRLMJHMQCTF-YQIRRFBKSA-N
XLogP3.90
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.55
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(3aS,4S,6E,8S,10E,12S,14E,15aS)-4,12-diacetyloxy-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-8-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,4S,6E,8S,10E,12S,14E,15aS)-4,12-diacetyloxy-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-8-yl] acetate?
The IUPAC name of [(3aS,4S,6E,8S,10E,12S,14E,15aS)-4,12-diacetyloxy-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-8-yl] acetate (CID 10254309) is [(3aS,4S,6E,8S,10E,12S,14E,15aS)-4,12-diacetyloxy-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-8-yl] acetate.
What is the SMILES notation for [(3aS,4S,6E,8S,10E,12S,14E,15aS)-4,12-diacetyloxy-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-8-yl] acetate?
The canonical SMILES for [(3aS,4S,6E,8S,10E,12S,14E,15aS)-4,12-diacetyloxy-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-8-yl] acetate is C=C1C(=O)O[C@H]2/C=C(\C)C[C@H](OC(C)=O)/C=C(\C)C[C@H](OC(C)=O)/C=C(\C)C[C@H](OC(C)=O)[C@H]12.
What is the InChIKey of [(3aS,4S,6E,8S,10E,12S,14E,15aS)-4,12-diacetyloxy-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-8-yl] acetate?
The InChIKey is AEECRLMJHMQCTF-YQIRRFBKSA-N. The full InChI is InChI=1S/C26H34O8/c1-14-8-21(31-18(5)27)10-15(2)12-23(33-20(7)29)25-17(4)26(30)34-24(25)13-16(3)11-22(9-14)32-19(6)28/h9-10,13,21-25H,4,8,11-12H2,1-3,5-7H3/b14-9+,15-10+,16-13+/t21-,22+,23-,24-,25-/m0/s1.
What are the key properties of [(3aS,4S,6E,8S,10E,12S,14E,15aS)-4,12-diacetyloxy-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-8-yl] acetate?
[(3aS,4S,6E,8S,10E,12S,14E,15aS)-4,12-diacetyloxy-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-8-yl] acetate has a molecular weight of 474.55 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4S,6E,8S,10E,12S,14E,15aS)-4,12-diacetyloxy-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-8-yl] acetate is sourced from PubChem (CID 10254309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).