[(1S,2S,3'aS,4S,5'aS,6'S,8R,8'R,8'aR,9'aR,12R,13S,15S)-15-acetyloxy-8'-hydroxy-2,5',8',11-tetramethyl-7-methylidene-2',6-dioxospiro[5-oxatetracyclo[10.2.1.01,10.04,8]pentadec-10-ene-13,1'-5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan]-6'-yl] acetate

C34H42O9 — CID 73352328

IUPAC[(1S,2S,3'aS,4S,5'aS,6'S,8R,8'R,8'aR,9'aR,12R,13S,15S)-15-acetyloxy-8'-hydroxy-2,5',8',11-tetramethyl-7-methylidene-2',6-dioxospiro[5-oxatetracyclo[10.2.1.01,10.04,8]pentadec-10-ene-13,1'-5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan]-6'-yl] acetate
SMILESC=C1C(=O)O[C@H]2C[C@H](C)[C@@]34C[C@@]5(C(=O)O[C@H]6C=C(C)[C@H]7[C@@H](OC(C)=O)C[C@@](C)(O)[C@@H]7C[C@@H]65)[C@@H](C(C)=C3C[C@H]12)[C@@H]4OC(C)=O
InChIInChI=1S/C34H42O9/c1-14-8-25-22(11-23-27(14)26(40-18(5)35)12-32(23,7)39)34(31(38)43-25)13-33-15(2)9-24-20(16(3)30(37)42-24)10-21(33)17(4)28(34)29(33)41-19(6)36/h8,15,20,22-29,39H,3,9-13H2,1-2,4-7H3/t15-,20+,22-,23+,24-,25-,26-,27+,28-,29-,32+,33-,34-/m0/s1
InChIKeyFKBQSBKDOZCOOM-VTVCHGPLSA-N
MW594.70 g/mol
LogP3.98
Rot. Bonds2

About [(1S,2S,3'aS,4S,5'aS,6'S,8R,8'R,8'aR,9'aR,12R,13S,15S)-15-acetyloxy-8'-hydroxy-2,5',8',11-tetramethyl-7-methylidene-2',6-dioxospiro[5-oxatetracyclo[10.2.1.01,10.04,8]pentadec-10-ene-13,1'-5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan]-6'-yl] acetate

[(1S,2S,3'aS,4S,5'aS,6'S,8R,8'R,8'aR,9'aR,12R,13S,15S)-15-acetyloxy-8'-hydroxy-2,5',8',11-tetramethyl-7-methylidene-2',6-dioxospiro[5-oxatetracyclo[10.2.1.01,10.04,8]pentadec-10-ene-13,1'-5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan]-6'-yl] acetate (PubChem CID 73352328) has the molecular formula C34H42O9 and a molecular weight of 594.70 g/mol. Its IUPAC name is [(1S,2S,3'aS,4S,5'aS,6'S,8R,8'R,8'aR,9'aR,12R,13S,15S)-15-acetyloxy-8'-hydroxy-2,5',8',11-tetramethyl-7-methylidene-2',6-dioxospiro[5-oxatetracyclo[10.2.1.01,10.04,8]pentadec-10-ene-13,1'-5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan]-6'-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,3'aS,4S,5'aS,6'S,8R,8'R,8'aR,9'aR,12R,13S,15S)-15-acetyloxy-8'-hydroxy-2,5',8',11-tetramethyl-7-methylidene-2',6-dioxospiro[5-oxatetracyclo[10.2.1.01,10.04,8]pentadec-10-ene-13,1'-5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan]-6'-yl] acetate
PubChem CID73352328
Molecular FormulaC34H42O9
Molecular Weight594.70 g/mol
Exact Mass594.28
IUPAC Name[(1S,2S,3'aS,4S,5'aS,6'S,8R,8'R,8'aR,9'aR,12R,13S,15S)-15-acetyloxy-8'-hydroxy-2,5',8',11-tetramethyl-7-methylidene-2',6-dioxospiro[5-oxatetracyclo[10.2.1.01,10.04,8]pentadec-10-ene-13,1'-5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan]-6'-yl] acetate
SMILESC=C1C(=O)O[C@H]2C[C@H](C)[C@@]34C[C@@]5(C(=O)O[C@H]6C=C(C)[C@H]7[C@@H](OC(C)=O)C[C@@](C)(O)[C@@H]7C[C@@H]65)[C@@H](C(C)=C3C[C@H]12)[C@@H]4OC(C)=O
InChIInChI=1S/C34H42O9/c1-14-8-25-22(11-23-27(14)26(40-18(5)35)12-32(23,7)39)34(31(38)43-25)13-33-15(2)9-24-20(16(3)30(37)42-24)10-21(33)17(4)28(34)29(33)41-19(6)36/h8,15,20,22-29,39H,3,9-13H2,1-2,4-7H3/t15-,20+,22-,23+,24-,25-,26-,27+,28-,29-,32+,33-,34-/m0/s1
InChIKeyFKBQSBKDOZCOOM-VTVCHGPLSA-N
XLogP3.98
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.70
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 [(1S,2S,3'aS,4S,5'aS,6'S,8R,8'R,8'aR,9'aR,12R,13S,15S)-15-acetyloxy-8'-hydroxy-2,5',8',11-tetramethyl-7-methylidene-2',6-dioxospiro[5-oxatetracyclo[10.2.1.01,10.04,8]pentadec-10-ene-13,1'-5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan]-6'-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3'aS,4S,5'aS,6'S,8R,8'R,8'aR,9'aR,12R,13S,15S)-15-acetyloxy-8'-hydroxy-2,5',8',11-tetramethyl-7-methylidene-2',6-dioxospiro[5-oxatetracyclo[10.2.1.01,10.04,8]pentadec-10-ene-13,1'-5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan]-6'-yl] acetate?
The IUPAC name of [(1S,2S,3'aS,4S,5'aS,6'S,8R,8'R,8'aR,9'aR,12R,13S,15S)-15-acetyloxy-8'-hydroxy-2,5',8',11-tetramethyl-7-methylidene-2',6-dioxospiro[5-oxatetracyclo[10.2.1.01,10.04,8]pentadec-10-ene-13,1'-5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan]-6'-yl] acetate (CID 73352328) is [(1S,2S,3'aS,4S,5'aS,6'S,8R,8'R,8'aR,9'aR,12R,13S,15S)-15-acetyloxy-8'-hydroxy-2,5',8',11-tetramethyl-7-methylidene-2',6-dioxospiro[5-oxatetracyclo[10.2.1.01,10.04,8]pentadec-10-ene-13,1'-5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan]-6'-yl] acetate.
What is the SMILES notation for [(1S,2S,3'aS,4S,5'aS,6'S,8R,8'R,8'aR,9'aR,12R,13S,15S)-15-acetyloxy-8'-hydroxy-2,5',8',11-tetramethyl-7-methylidene-2',6-dioxospiro[5-oxatetracyclo[10.2.1.01,10.04,8]pentadec-10-ene-13,1'-5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan]-6'-yl] acetate?
The canonical SMILES for [(1S,2S,3'aS,4S,5'aS,6'S,8R,8'R,8'aR,9'aR,12R,13S,15S)-15-acetyloxy-8'-hydroxy-2,5',8',11-tetramethyl-7-methylidene-2',6-dioxospiro[5-oxatetracyclo[10.2.1.01,10.04,8]pentadec-10-ene-13,1'-5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan]-6'-yl] acetate is C=C1C(=O)O[C@H]2C[C@H](C)[C@@]34C[C@@]5(C(=O)O[C@H]6C=C(C)[C@H]7[C@@H](OC(C)=O)C[C@@](C)(O)[C@@H]7C[C@@H]65)[C@@H](C(C)=C3C[C@H]12)[C@@H]4OC(C)=O.
What is the InChIKey of [(1S,2S,3'aS,4S,5'aS,6'S,8R,8'R,8'aR,9'aR,12R,13S,15S)-15-acetyloxy-8'-hydroxy-2,5',8',11-tetramethyl-7-methylidene-2',6-dioxospiro[5-oxatetracyclo[10.2.1.01,10.04,8]pentadec-10-ene-13,1'-5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan]-6'-yl] acetate?
The InChIKey is FKBQSBKDOZCOOM-VTVCHGPLSA-N. The full InChI is InChI=1S/C34H42O9/c1-14-8-25-22(11-23-27(14)26(40-18(5)35)12-32(23,7)39)34(31(38)43-25)13-33-15(2)9-24-20(16(3)30(37)42-24)10-21(33)17(4)28(34)29(33)41-19(6)36/h8,15,20,22-29,39H,3,9-13H2,1-2,4-7H3/t15-,20+,22-,23+,24-,25-,26-,27+,28-,29-,32+,33-,34-/m0/s1.
What are the key properties of [(1S,2S,3'aS,4S,5'aS,6'S,8R,8'R,8'aR,9'aR,12R,13S,15S)-15-acetyloxy-8'-hydroxy-2,5',8',11-tetramethyl-7-methylidene-2',6-dioxospiro[5-oxatetracyclo[10.2.1.01,10.04,8]pentadec-10-ene-13,1'-5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan]-6'-yl] acetate?
[(1S,2S,3'aS,4S,5'aS,6'S,8R,8'R,8'aR,9'aR,12R,13S,15S)-15-acetyloxy-8'-hydroxy-2,5',8',11-tetramethyl-7-methylidene-2',6-dioxospiro[5-oxatetracyclo[10.2.1.01,10.04,8]pentadec-10-ene-13,1'-5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan]-6'-yl] acetate has a molecular weight of 594.70 g/mol, XLogP of 3.98, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3'aS,4S,5'aS,6'S,8R,8'R,8'aR,9'aR,12R,13S,15S)-15-acetyloxy-8'-hydroxy-2,5',8',11-tetramethyl-7-methylidene-2',6-dioxospiro[5-oxatetracyclo[10.2.1.01,10.04,8]pentadec-10-ene-13,1'-5a,6,7,8a,9,9a-hexahydro-3aH-azuleno[6,5-b]furan]-6'-yl] acetate is sourced from PubChem (CID 73352328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).