(2S,5R,7S)-2-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-7-methyl-5,7-bis(3-methylbut-2-enyl)-5-(2-methylpropanoyl)-2,3-dihydro-1-benzofuran-4,6-dione

C31H46O5 — CID 162888764

IUPAC(2S,5R,7S)-2-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-7-methyl-5,7-bis(3-methylbut-2-enyl)-5-(2-methylpropanoyl)-2,3-dihydro-1-benzofuran-4,6-dione
SMILESCC(C)=CCC[C@](C)(O)[C@@H]1CC2=C(O1)[C@](C)(CC=C(C)C)C(=O)[C@](CC=C(C)C)(C(=O)C(C)C)C2=O
InChIInChI=1S/C31H46O5/c1-19(2)12-11-15-30(10,35)24-18-23-26(33)31(17-14-21(5)6,25(32)22(7)8)28(34)29(9,27(23)36-24)16-13-20(3)4/h12-14,22,24,35H,11,15-18H2,1-10H3/t24-,29-,30-,31+/m0/s1
InChIKeyVYYRFVUZZLMBPA-QOTGBRPGSA-N
MW498.70 g/mol
LogP6.61
Rot. Bonds10

About (2S,5R,7S)-2-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-7-methyl-5,7-bis(3-methylbut-2-enyl)-5-(2-methylpropanoyl)-2,3-dihydro-1-benzofuran-4,6-dione

(2S,5R,7S)-2-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-7-methyl-5,7-bis(3-methylbut-2-enyl)-5-(2-methylpropanoyl)-2,3-dihydro-1-benzofuran-4,6-dione (PubChem CID 162888764) has the molecular formula C31H46O5 and a molecular weight of 498.70 g/mol. Its IUPAC name is (2S,5R,7S)-2-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-7-methyl-5,7-bis(3-methylbut-2-enyl)-5-(2-methylpropanoyl)-2,3-dihydro-1-benzofuran-4,6-dione.

Molecular Properties

Compound Name(2S,5R,7S)-2-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-7-methyl-5,7-bis(3-methylbut-2-enyl)-5-(2-methylpropanoyl)-2,3-dihydro-1-benzofuran-4,6-dione
PubChem CID162888764
Molecular FormulaC31H46O5
Molecular Weight498.70 g/mol
Exact Mass498.33
IUPAC Name(2S,5R,7S)-2-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-7-methyl-5,7-bis(3-methylbut-2-enyl)-5-(2-methylpropanoyl)-2,3-dihydro-1-benzofuran-4,6-dione
SMILESCC(C)=CCC[C@](C)(O)[C@@H]1CC2=C(O1)[C@](C)(CC=C(C)C)C(=O)[C@](CC=C(C)C)(C(=O)C(C)C)C2=O
InChIInChI=1S/C31H46O5/c1-19(2)12-11-15-30(10,35)24-18-23-26(33)31(17-14-21(5)6,25(32)22(7)8)28(34)29(9,27(23)36-24)16-13-20(3)4/h12-14,22,24,35H,11,15-18H2,1-10H3/t24-,29-,30-,31+/m0/s1
InChIKeyVYYRFVUZZLMBPA-QOTGBRPGSA-N
XLogP6.61
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.70
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,5R,7S)-2-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-7-methyl-5,7-bis(3-methylbut-2-enyl)-5-(2-methylpropanoyl)-2,3-dihydro-1-benzofuran-4,6-dione?
The IUPAC name of (2S,5R,7S)-2-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-7-methyl-5,7-bis(3-methylbut-2-enyl)-5-(2-methylpropanoyl)-2,3-dihydro-1-benzofuran-4,6-dione (CID 162888764) is (2S,5R,7S)-2-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-7-methyl-5,7-bis(3-methylbut-2-enyl)-5-(2-methylpropanoyl)-2,3-dihydro-1-benzofuran-4,6-dione.
What is the SMILES notation for (2S,5R,7S)-2-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-7-methyl-5,7-bis(3-methylbut-2-enyl)-5-(2-methylpropanoyl)-2,3-dihydro-1-benzofuran-4,6-dione?
The canonical SMILES for (2S,5R,7S)-2-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-7-methyl-5,7-bis(3-methylbut-2-enyl)-5-(2-methylpropanoyl)-2,3-dihydro-1-benzofuran-4,6-dione is CC(C)=CCC[C@](C)(O)[C@@H]1CC2=C(O1)[C@](C)(CC=C(C)C)C(=O)[C@](CC=C(C)C)(C(=O)C(C)C)C2=O.
What is the InChIKey of (2S,5R,7S)-2-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-7-methyl-5,7-bis(3-methylbut-2-enyl)-5-(2-methylpropanoyl)-2,3-dihydro-1-benzofuran-4,6-dione?
The InChIKey is VYYRFVUZZLMBPA-QOTGBRPGSA-N. The full InChI is InChI=1S/C31H46O5/c1-19(2)12-11-15-30(10,35)24-18-23-26(33)31(17-14-21(5)6,25(32)22(7)8)28(34)29(9,27(23)36-24)16-13-20(3)4/h12-14,22,24,35H,11,15-18H2,1-10H3/t24-,29-,30-,31+/m0/s1.
What are the key properties of (2S,5R,7S)-2-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-7-methyl-5,7-bis(3-methylbut-2-enyl)-5-(2-methylpropanoyl)-2,3-dihydro-1-benzofuran-4,6-dione?
(2S,5R,7S)-2-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-7-methyl-5,7-bis(3-methylbut-2-enyl)-5-(2-methylpropanoyl)-2,3-dihydro-1-benzofuran-4,6-dione has a molecular weight of 498.70 g/mol, XLogP of 6.61, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,7S)-2-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-7-methyl-5,7-bis(3-methylbut-2-enyl)-5-(2-methylpropanoyl)-2,3-dihydro-1-benzofuran-4,6-dione is sourced from PubChem (CID 162888764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).