[(3aR,5R,7S,8R,8aS)-7-[(2R,3S,4S)-3,4-diacetyloxy-6-methylhept-5-en-2-yl]-8-hydroxy-1-methyl-4-methylidene-3a,5,6,7,8,8a-hexahydro-3H-azulen-5-yl] acetate

C26H38O7 — CID 162924672

IUPAC[(3aR,5R,7S,8R,8aS)-7-[(2R,3S,4S)-3,4-diacetyloxy-6-methylhept-5-en-2-yl]-8-hydroxy-1-methyl-4-methylidene-3a,5,6,7,8,8a-hexahydro-3H-azulen-5-yl] acetate
SMILESC=C1[C@H](OC(C)=O)C[C@@H]([C@@H](C)[C@H](OC(C)=O)[C@H](C=C(C)C)OC(C)=O)[C@@H](O)[C@@H]2C(C)=CC[C@@H]12
InChIInChI=1S/C26H38O7/c1-13(2)11-23(32-18(7)28)26(33-19(8)29)16(5)21-12-22(31-17(6)27)15(4)20-10-9-14(3)24(20)25(21)30/h9,11,16,20-26,30H,4,10,12H2,1-3,5-8H3/t16-,20+,21+,22-,23+,24-,25-,26+/m1/s1
InChIKeyBKTHKTZUHUSHHA-VRMHPANESA-N
MW462.58 g/mol
LogP3.90
Rot. Bonds7

About [(3aR,5R,7S,8R,8aS)-7-[(2R,3S,4S)-3,4-diacetyloxy-6-methylhept-5-en-2-yl]-8-hydroxy-1-methyl-4-methylidene-3a,5,6,7,8,8a-hexahydro-3H-azulen-5-yl] acetate

[(3aR,5R,7S,8R,8aS)-7-[(2R,3S,4S)-3,4-diacetyloxy-6-methylhept-5-en-2-yl]-8-hydroxy-1-methyl-4-methylidene-3a,5,6,7,8,8a-hexahydro-3H-azulen-5-yl] acetate (PubChem CID 162924672) has the molecular formula C26H38O7 and a molecular weight of 462.58 g/mol. Its IUPAC name is [(3aR,5R,7S,8R,8aS)-7-[(2R,3S,4S)-3,4-diacetyloxy-6-methylhept-5-en-2-yl]-8-hydroxy-1-methyl-4-methylidene-3a,5,6,7,8,8a-hexahydro-3H-azulen-5-yl] acetate.

Molecular Properties

Compound Name[(3aR,5R,7S,8R,8aS)-7-[(2R,3S,4S)-3,4-diacetyloxy-6-methylhept-5-en-2-yl]-8-hydroxy-1-methyl-4-methylidene-3a,5,6,7,8,8a-hexahydro-3H-azulen-5-yl] acetate
PubChem CID162924672
Molecular FormulaC26H38O7
Molecular Weight462.58 g/mol
Exact Mass462.26
IUPAC Name[(3aR,5R,7S,8R,8aS)-7-[(2R,3S,4S)-3,4-diacetyloxy-6-methylhept-5-en-2-yl]-8-hydroxy-1-methyl-4-methylidene-3a,5,6,7,8,8a-hexahydro-3H-azulen-5-yl] acetate
SMILESC=C1[C@H](OC(C)=O)C[C@@H]([C@@H](C)[C@H](OC(C)=O)[C@H](C=C(C)C)OC(C)=O)[C@@H](O)[C@@H]2C(C)=CC[C@@H]12
InChIInChI=1S/C26H38O7/c1-13(2)11-23(32-18(7)28)26(33-19(8)29)16(5)21-12-22(31-17(6)27)15(4)20-10-9-14(3)24(20)25(21)30/h9,11,16,20-26,30H,4,10,12H2,1-3,5-8H3/t16-,20+,21+,22-,23+,24-,25-,26+/m1/s1
InChIKeyBKTHKTZUHUSHHA-VRMHPANESA-N
XLogP3.90
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3aR,5R,7S,8R,8aS)-7-[(2R,3S,4S)-3,4-diacetyloxy-6-methylhept-5-en-2-yl]-8-hydroxy-1-methyl-4-methylidene-3a,5,6,7,8,8a-hexahydro-3H-azulen-5-yl] acetate with MolForge

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Related Compounds

[(E)-2-[(3aS,4R,5S,7R,8aR)-4,7-dihydroxy-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-5-yl]-6-hydroxy-6-methylhept-4-en-3-yl] acetate
CID 22832766
[6-[(3aS,4R,5S,8aR)-4-hydroxy-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-5-yl]-2-methylhept-2-en-4-yl] acetate
CID 22832205
[4-(1,2-diacetyloxy-4-methylpent-3-enyl)-7-methyl-11-methylidene-9-oxo-4a,5,6,11a-tetrahydro-1H-cyclonona[c]pyran-1-yl] acetate
CID 74051778
(3aS,4R,5S,8aR)-3-methyl-5-(6-methylhept-5-en-2-yl)-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-4-ol
CID 23426378
[(1S,2R,3R,7R,8S,11S)-6-methyl-10-methylidene-14-oxo-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-yl] acetate
CID 101345065
[(1R,4aS,8S,9R,11aR)-4-[(1R,2S)-1,2-diacetyloxy-4-methylpent-3-enyl]-8,9-dihydroxy-7,11-dimethylidene-1,4a,5,6,8,9,10,11a-octahydrocyclonona[c]pyran-1-yl] acetate
CID 44605892
[(1R,4aS,9R,11aR)-1-acetyloxy-4-[(1S,2R)-1,2-diacetyloxy-4-methylpent-3-enyl]-7-methyl-11-methylidene-4a,5,6,9,10,11a-hexahydro-1H-cyclonona[c]pyran-9-yl] acetate
CID 171319429
(3aR,7S,8R,8aS)-8-hydroxy-1-methyl-7-(6-methylhept-5-en-2-yl)-3,3a,6,7,8,8a-hexahydroazulene-4-carbaldehyde
CID 10447671
(3aR,7S,8R,8aS)-8-hydroxy-1-methyl-7-[(2R)-6-methylhept-5-en-2-yl]-3,3a,6,7,8,8a-hexahydroazulene-4-carbaldehyde
CID 162976609
(9,12-dihydroxy-3,9-dimethyl-13-methylidene-6-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-3-en-10-yl) acetate
CID 14061136
[(1R,2R,3R,7R,8R,11S)-6-methyl-10,14-dioxo-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadec-5-en-11-yl] acetate
CID 139118957
(4-acetyloxy-5-methylhex-1-en-3-yl) acetate
CID 123347745

Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,7S,8R,8aS)-7-[(2R,3S,4S)-3,4-diacetyloxy-6-methylhept-5-en-2-yl]-8-hydroxy-1-methyl-4-methylidene-3a,5,6,7,8,8a-hexahydro-3H-azulen-5-yl] acetate?
The IUPAC name of [(3aR,5R,7S,8R,8aS)-7-[(2R,3S,4S)-3,4-diacetyloxy-6-methylhept-5-en-2-yl]-8-hydroxy-1-methyl-4-methylidene-3a,5,6,7,8,8a-hexahydro-3H-azulen-5-yl] acetate (CID 162924672) is [(3aR,5R,7S,8R,8aS)-7-[(2R,3S,4S)-3,4-diacetyloxy-6-methylhept-5-en-2-yl]-8-hydroxy-1-methyl-4-methylidene-3a,5,6,7,8,8a-hexahydro-3H-azulen-5-yl] acetate.
What is the SMILES notation for [(3aR,5R,7S,8R,8aS)-7-[(2R,3S,4S)-3,4-diacetyloxy-6-methylhept-5-en-2-yl]-8-hydroxy-1-methyl-4-methylidene-3a,5,6,7,8,8a-hexahydro-3H-azulen-5-yl] acetate?
The canonical SMILES for [(3aR,5R,7S,8R,8aS)-7-[(2R,3S,4S)-3,4-diacetyloxy-6-methylhept-5-en-2-yl]-8-hydroxy-1-methyl-4-methylidene-3a,5,6,7,8,8a-hexahydro-3H-azulen-5-yl] acetate is C=C1[C@H](OC(C)=O)C[C@@H]([C@@H](C)[C@H](OC(C)=O)[C@H](C=C(C)C)OC(C)=O)[C@@H](O)[C@@H]2C(C)=CC[C@@H]12.
What is the InChIKey of [(3aR,5R,7S,8R,8aS)-7-[(2R,3S,4S)-3,4-diacetyloxy-6-methylhept-5-en-2-yl]-8-hydroxy-1-methyl-4-methylidene-3a,5,6,7,8,8a-hexahydro-3H-azulen-5-yl] acetate?
The InChIKey is BKTHKTZUHUSHHA-VRMHPANESA-N. The full InChI is InChI=1S/C26H38O7/c1-13(2)11-23(32-18(7)28)26(33-19(8)29)16(5)21-12-22(31-17(6)27)15(4)20-10-9-14(3)24(20)25(21)30/h9,11,16,20-26,30H,4,10,12H2,1-3,5-8H3/t16-,20+,21+,22-,23+,24-,25-,26+/m1/s1.
What are the key properties of [(3aR,5R,7S,8R,8aS)-7-[(2R,3S,4S)-3,4-diacetyloxy-6-methylhept-5-en-2-yl]-8-hydroxy-1-methyl-4-methylidene-3a,5,6,7,8,8a-hexahydro-3H-azulen-5-yl] acetate?
[(3aR,5R,7S,8R,8aS)-7-[(2R,3S,4S)-3,4-diacetyloxy-6-methylhept-5-en-2-yl]-8-hydroxy-1-methyl-4-methylidene-3a,5,6,7,8,8a-hexahydro-3H-azulen-5-yl] acetate has a molecular weight of 462.58 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5R,7S,8R,8aS)-7-[(2R,3S,4S)-3,4-diacetyloxy-6-methylhept-5-en-2-yl]-8-hydroxy-1-methyl-4-methylidene-3a,5,6,7,8,8a-hexahydro-3H-azulen-5-yl] acetate is sourced from PubChem (CID 162924672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).