[(1S,4R,5S,6R)-4,5-diacetyloxy-6-[(2R)-6-hydroxy-6-methylhept-4-en-2-yl]-3-methylcyclohex-2-en-1-yl] 2-methylbut-2-enoate

C24H36O7 — CID 90704515

IUPAC[(1S,4R,5S,6R)-4,5-diacetyloxy-6-[(2R)-6-hydroxy-6-methylhept-4-en-2-yl]-3-methylcyclohex-2-en-1-yl] 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)O[C@H]1C=C(C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1[C@H](C)CC=CC(C)(C)O
InChIInChI=1S/C24H36O7/c1-9-14(2)23(27)31-19-13-16(4)21(29-17(5)25)22(30-18(6)26)20(19)15(3)11-10-12-24(7,8)28/h9-10,12-13,15,19-22,28H,11H2,1-8H3/t15-,19+,20-,21-,22+/m1/s1
InChIKeyJFDZYIQQSHIQHS-ZYXNFWPYSA-N
MW436.55 g/mol
LogP3.66
Rot. Bonds8

About [(1S,4R,5S,6R)-4,5-diacetyloxy-6-[(2R)-6-hydroxy-6-methylhept-4-en-2-yl]-3-methylcyclohex-2-en-1-yl] 2-methylbut-2-enoate

[(1S,4R,5S,6R)-4,5-diacetyloxy-6-[(2R)-6-hydroxy-6-methylhept-4-en-2-yl]-3-methylcyclohex-2-en-1-yl] 2-methylbut-2-enoate (PubChem CID 90704515) has the molecular formula C24H36O7 and a molecular weight of 436.55 g/mol. Its IUPAC name is [(1S,4R,5S,6R)-4,5-diacetyloxy-6-[(2R)-6-hydroxy-6-methylhept-4-en-2-yl]-3-methylcyclohex-2-en-1-yl] 2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1S,4R,5S,6R)-4,5-diacetyloxy-6-[(2R)-6-hydroxy-6-methylhept-4-en-2-yl]-3-methylcyclohex-2-en-1-yl] 2-methylbut-2-enoate
PubChem CID90704515
Molecular FormulaC24H36O7
Molecular Weight436.55 g/mol
Exact Mass436.25
IUPAC Name[(1S,4R,5S,6R)-4,5-diacetyloxy-6-[(2R)-6-hydroxy-6-methylhept-4-en-2-yl]-3-methylcyclohex-2-en-1-yl] 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)O[C@H]1C=C(C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1[C@H](C)CC=CC(C)(C)O
InChIInChI=1S/C24H36O7/c1-9-14(2)23(27)31-19-13-16(4)21(29-17(5)25)22(30-18(6)26)20(19)15(3)11-10-12-24(7,8)28/h9-10,12-13,15,19-22,28H,11H2,1-8H3/t15-,19+,20-,21-,22+/m1/s1
InChIKeyJFDZYIQQSHIQHS-ZYXNFWPYSA-N
XLogP3.66
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 53.66
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1S,4R,5S,6R)-4,5-diacetyloxy-6-[(2R)-6-hydroxy-6-methylhept-4-en-2-yl]-3-methylcyclohex-2-en-1-yl] 2-methylbut-2-enoate with MolForge

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Related Compounds

(1R,3Z,7S,9E,11S,15S,17R)-11-hydroxy-7-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
CID 9848769
(1R,3Z,7S,9E,11R,15S,17R)-11-hydroxy-7-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
CID 11191216
Fiscpropionate A
CID 155566174
Fiscpropionate B
CID 155516720
(1R,3E,7S,9E,11S,15S,17R)-11-hydroxy-7-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
CID 15923085
(1R,3E,7S,9E,11R,15S,17R)-11-hydroxy-7-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
CID 44369815
Botcinin D
CID 11646318
2-[(1E,3Z,7E,9E)-11-hydroxy-11-[4-hydroxy-5-methyl-6-[(E)-prop-1-enyl]oxan-2-yl]-3,5,7-trimethylundeca-1,3,7,9-tetraenyl]-2,3-dihydropyran-6-one
CID 6474647
Rasfonin
CID 11259090
Latrunculeic Acid
CID 11426344
Stachatranone B
CID 145721048
(2R,3R)-3-ethyl-2-[(E,2R,3S,4R,5S)-2-hydroxy-4-methoxy-3,5-dimethylnon-7-enyl]-5-methyl-2,3-dihydropyran-6-one
CID 145984496

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,5S,6R)-4,5-diacetyloxy-6-[(2R)-6-hydroxy-6-methylhept-4-en-2-yl]-3-methylcyclohex-2-en-1-yl] 2-methylbut-2-enoate?
The IUPAC name of [(1S,4R,5S,6R)-4,5-diacetyloxy-6-[(2R)-6-hydroxy-6-methylhept-4-en-2-yl]-3-methylcyclohex-2-en-1-yl] 2-methylbut-2-enoate (CID 90704515) is [(1S,4R,5S,6R)-4,5-diacetyloxy-6-[(2R)-6-hydroxy-6-methylhept-4-en-2-yl]-3-methylcyclohex-2-en-1-yl] 2-methylbut-2-enoate.
What is the SMILES notation for [(1S,4R,5S,6R)-4,5-diacetyloxy-6-[(2R)-6-hydroxy-6-methylhept-4-en-2-yl]-3-methylcyclohex-2-en-1-yl] 2-methylbut-2-enoate?
The canonical SMILES for [(1S,4R,5S,6R)-4,5-diacetyloxy-6-[(2R)-6-hydroxy-6-methylhept-4-en-2-yl]-3-methylcyclohex-2-en-1-yl] 2-methylbut-2-enoate is CC=C(C)C(=O)O[C@H]1C=C(C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1[C@H](C)CC=CC(C)(C)O.
What is the InChIKey of [(1S,4R,5S,6R)-4,5-diacetyloxy-6-[(2R)-6-hydroxy-6-methylhept-4-en-2-yl]-3-methylcyclohex-2-en-1-yl] 2-methylbut-2-enoate?
The InChIKey is JFDZYIQQSHIQHS-ZYXNFWPYSA-N. The full InChI is InChI=1S/C24H36O7/c1-9-14(2)23(27)31-19-13-16(4)21(29-17(5)25)22(30-18(6)26)20(19)15(3)11-10-12-24(7,8)28/h9-10,12-13,15,19-22,28H,11H2,1-8H3/t15-,19+,20-,21-,22+/m1/s1.
What are the key properties of [(1S,4R,5S,6R)-4,5-diacetyloxy-6-[(2R)-6-hydroxy-6-methylhept-4-en-2-yl]-3-methylcyclohex-2-en-1-yl] 2-methylbut-2-enoate?
[(1S,4R,5S,6R)-4,5-diacetyloxy-6-[(2R)-6-hydroxy-6-methylhept-4-en-2-yl]-3-methylcyclohex-2-en-1-yl] 2-methylbut-2-enoate has a molecular weight of 436.55 g/mol, XLogP of 3.66, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,5S,6R)-4,5-diacetyloxy-6-[(2R)-6-hydroxy-6-methylhept-4-en-2-yl]-3-methylcyclohex-2-en-1-yl] 2-methylbut-2-enoate is sourced from PubChem (CID 90704515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).