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

C22H30O5 — CID 10714460

IUPAC[(3aS,4S,6E,10E,12S,14E,15aS)-12-hydroxy-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-4-yl] acetate
SMILESC=C1C(=O)O[C@H]2/C=C(\C)C[C@H](O)/C=C(\C)CC/C=C(\C)C[C@H](OC(C)=O)[C@H]12
InChIInChI=1S/C22H30O5/c1-13-7-6-8-14(2)11-19(26-17(5)23)21-16(4)22(25)27-20(21)12-15(3)10-18(24)9-13/h8-9,12,18-21,24H,4,6-7,10-11H2,1-3,5H3/b13-9+,14-8+,15-12+/t18-,19+,20+,21+/m1/s1
InChIKeyISGQPXKSBWMSAH-HPSRFADGSA-N
MW374.48 g/mol
LogP3.79
Rot. Bonds1

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

[(3aS,4S,6E,10E,12S,14E,15aS)-12-hydroxy-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-4-yl] acetate (PubChem CID 10714460) has the molecular formula C22H30O5 and a molecular weight of 374.48 g/mol. Its IUPAC name is [(3aS,4S,6E,10E,12S,14E,15aS)-12-hydroxy-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-4-yl] acetate.

Molecular Properties

Compound Name[(3aS,4S,6E,10E,12S,14E,15aS)-12-hydroxy-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-4-yl] acetate
PubChem CID10714460
Molecular FormulaC22H30O5
Molecular Weight374.48 g/mol
Exact Mass374.21
IUPAC Name[(3aS,4S,6E,10E,12S,14E,15aS)-12-hydroxy-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-4-yl] acetate
SMILESC=C1C(=O)O[C@H]2/C=C(\C)C[C@H](O)/C=C(\C)CC/C=C(\C)C[C@H](OC(C)=O)[C@H]12
InChIInChI=1S/C22H30O5/c1-13-7-6-8-14(2)11-19(26-17(5)23)21-16(4)22(25)27-20(21)12-15(3)10-18(24)9-13/h8-9,12,18-21,24H,4,6-7,10-11H2,1-3,5H3/b13-9+,14-8+,15-12+/t18-,19+,20+,21+/m1/s1
InChIKeyISGQPXKSBWMSAH-HPSRFADGSA-N
XLogP3.79
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(3aS,4S,6E,10E,12S,14E,15aS)-12-hydroxy-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-4-yl] acetate?
The IUPAC name of [(3aS,4S,6E,10E,12S,14E,15aS)-12-hydroxy-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-4-yl] acetate (CID 10714460) is [(3aS,4S,6E,10E,12S,14E,15aS)-12-hydroxy-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-4-yl] acetate.
What is the SMILES notation for [(3aS,4S,6E,10E,12S,14E,15aS)-12-hydroxy-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-4-yl] acetate?
The canonical SMILES for [(3aS,4S,6E,10E,12S,14E,15aS)-12-hydroxy-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-4-yl] acetate is C=C1C(=O)O[C@H]2/C=C(\C)C[C@H](O)/C=C(\C)CC/C=C(\C)C[C@H](OC(C)=O)[C@H]12.
What is the InChIKey of [(3aS,4S,6E,10E,12S,14E,15aS)-12-hydroxy-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-4-yl] acetate?
The InChIKey is ISGQPXKSBWMSAH-HPSRFADGSA-N. The full InChI is InChI=1S/C22H30O5/c1-13-7-6-8-14(2)11-19(26-17(5)23)21-16(4)22(25)27-20(21)12-15(3)10-18(24)9-13/h8-9,12,18-21,24H,4,6-7,10-11H2,1-3,5H3/b13-9+,14-8+,15-12+/t18-,19+,20+,21+/m1/s1.
What are the key properties of [(3aS,4S,6E,10E,12S,14E,15aS)-12-hydroxy-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-4-yl] acetate?
[(3aS,4S,6E,10E,12S,14E,15aS)-12-hydroxy-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-4-yl] acetate has a molecular weight of 374.48 g/mol, XLogP of 3.79, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4S,6E,10E,12S,14E,15aS)-12-hydroxy-6,10,14-trimethyl-3-methylidene-2-oxo-3a,4,5,8,9,12,13,15a-octahydrocyclotetradeca[b]furan-4-yl] acetate is sourced from PubChem (CID 10714460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).