5-[(Z)-[(2R,4aS,8aS)-2-hydroperoxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-ylidene]methyl]-5-hydroxy-4-methylfuran-2-one

C20H30O5 — CID 101453505

IUPAC5-[(Z)-[(2R,4aS,8aS)-2-hydroperoxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-ylidene]methyl]-5-hydroxy-4-methylfuran-2-one
SMILESCC1=CC(=O)OC1(O)/C=C1\[C@](C)(OO)CC[C@H]2C(C)(C)CCC[C@]12C
InChIInChI=1S/C20H30O5/c1-13-11-16(21)24-20(13,22)12-15-18(4)9-6-8-17(2,3)14(18)7-10-19(15,5)25-23/h11-12,14,22-23H,6-10H2,1-5H3/b15-12-/t14-,18-,19+,20?/m0/s1
InChIKeyKHZWPARLIFJXQW-CTYDCGHRSA-N
MW350.46 g/mol
LogP3.98
Rot. Bonds2

About 5-[(Z)-[(2R,4aS,8aS)-2-hydroperoxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-ylidene]methyl]-5-hydroxy-4-methylfuran-2-one

5-[(Z)-[(2R,4aS,8aS)-2-hydroperoxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-ylidene]methyl]-5-hydroxy-4-methylfuran-2-one (PubChem CID 101453505) has the molecular formula C20H30O5 and a molecular weight of 350.46 g/mol. Its IUPAC name is 5-[(Z)-[(2R,4aS,8aS)-2-hydroperoxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-ylidene]methyl]-5-hydroxy-4-methylfuran-2-one.

Molecular Properties

Compound Name5-[(Z)-[(2R,4aS,8aS)-2-hydroperoxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-ylidene]methyl]-5-hydroxy-4-methylfuran-2-one
PubChem CID101453505
Molecular FormulaC20H30O5
Molecular Weight350.46 g/mol
Exact Mass350.21
IUPAC Name5-[(Z)-[(2R,4aS,8aS)-2-hydroperoxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-ylidene]methyl]-5-hydroxy-4-methylfuran-2-one
SMILESCC1=CC(=O)OC1(O)/C=C1\[C@](C)(OO)CC[C@H]2C(C)(C)CCC[C@]12C
InChIInChI=1S/C20H30O5/c1-13-11-16(21)24-20(13,22)12-15-18(4)9-6-8-17(2,3)14(18)7-10-19(15,5)25-23/h11-12,14,22-23H,6-10H2,1-5H3/b15-12-/t14-,18-,19+,20?/m0/s1
InChIKeyKHZWPARLIFJXQW-CTYDCGHRSA-N
XLogP3.98
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-[(2R,4aS,8aS)-2-hydroperoxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-ylidene]methyl]-5-hydroxy-4-methylfuran-2-one?
The IUPAC name of 5-[(Z)-[(2R,4aS,8aS)-2-hydroperoxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-ylidene]methyl]-5-hydroxy-4-methylfuran-2-one (CID 101453505) is 5-[(Z)-[(2R,4aS,8aS)-2-hydroperoxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-ylidene]methyl]-5-hydroxy-4-methylfuran-2-one.
What is the SMILES notation for 5-[(Z)-[(2R,4aS,8aS)-2-hydroperoxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-ylidene]methyl]-5-hydroxy-4-methylfuran-2-one?
The canonical SMILES for 5-[(Z)-[(2R,4aS,8aS)-2-hydroperoxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-ylidene]methyl]-5-hydroxy-4-methylfuran-2-one is CC1=CC(=O)OC1(O)/C=C1\[C@](C)(OO)CC[C@H]2C(C)(C)CCC[C@]12C.
What is the InChIKey of 5-[(Z)-[(2R,4aS,8aS)-2-hydroperoxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-ylidene]methyl]-5-hydroxy-4-methylfuran-2-one?
The InChIKey is KHZWPARLIFJXQW-CTYDCGHRSA-N. The full InChI is InChI=1S/C20H30O5/c1-13-11-16(21)24-20(13,22)12-15-18(4)9-6-8-17(2,3)14(18)7-10-19(15,5)25-23/h11-12,14,22-23H,6-10H2,1-5H3/b15-12-/t14-,18-,19+,20?/m0/s1.
What are the key properties of 5-[(Z)-[(2R,4aS,8aS)-2-hydroperoxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-ylidene]methyl]-5-hydroxy-4-methylfuran-2-one?
5-[(Z)-[(2R,4aS,8aS)-2-hydroperoxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-ylidene]methyl]-5-hydroxy-4-methylfuran-2-one has a molecular weight of 350.46 g/mol, XLogP of 3.98, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(Z)-[(2R,4aS,8aS)-2-hydroperoxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-ylidene]methyl]-5-hydroxy-4-methylfuran-2-one is sourced from PubChem (CID 101453505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).