(3R)-5-[(1S,2R,4aR,7S,8aR)-7-hydroperoxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-ol

C20H34O3 — CID 5318122

IUPAC(3R)-5-[(1S,2R,4aR,7S,8aR)-7-hydroperoxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-ol
SMILESC=C[C@](C)(O)CC[C@@]1(C)[C@H](C)CC[C@@]2(C)C(C)=C[C@@H](OO)C[C@H]12
InChIInChI=1S/C20H34O3/c1-7-18(4,21)10-11-20(6)14(2)8-9-19(5)15(3)12-16(23-22)13-17(19)20/h7,12,14,16-17,21-22H,1,8-11,13H2,2-6H3/t14-,16-,17+,18+,19+,20+/m1/s1
InChIKeyPUYKSYJUMZVGFC-QIXFSGBHSA-N
MW322.49 g/mol
LogP4.97
Rot. Bonds5

About (3R)-5-[(1S,2R,4aR,7S,8aR)-7-hydroperoxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-ol

(3R)-5-[(1S,2R,4aR,7S,8aR)-7-hydroperoxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-ol (PubChem CID 5318122) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is (3R)-5-[(1S,2R,4aR,7S,8aR)-7-hydroperoxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-ol.

Molecular Properties

Compound Name(3R)-5-[(1S,2R,4aR,7S,8aR)-7-hydroperoxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-ol
PubChem CID5318122
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name(3R)-5-[(1S,2R,4aR,7S,8aR)-7-hydroperoxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-ol
SMILESC=C[C@](C)(O)CC[C@@]1(C)[C@H](C)CC[C@@]2(C)C(C)=C[C@@H](OO)C[C@H]12
InChIInChI=1S/C20H34O3/c1-7-18(4,21)10-11-20(6)14(2)8-9-19(5)15(3)12-16(23-22)13-17(19)20/h7,12,14,16-17,21-22H,1,8-11,13H2,2-6H3/t14-,16-,17+,18+,19+,20+/m1/s1
InChIKeyPUYKSYJUMZVGFC-QIXFSGBHSA-N
XLogP4.97
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 (3R)-5-[(1S,2R,4aR,7S,8aR)-7-hydroperoxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-ol?
The IUPAC name of (3R)-5-[(1S,2R,4aR,7S,8aR)-7-hydroperoxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-ol (CID 5318122) is (3R)-5-[(1S,2R,4aR,7S,8aR)-7-hydroperoxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-ol.
What is the SMILES notation for (3R)-5-[(1S,2R,4aR,7S,8aR)-7-hydroperoxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-ol?
The canonical SMILES for (3R)-5-[(1S,2R,4aR,7S,8aR)-7-hydroperoxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-ol is C=C[C@](C)(O)CC[C@@]1(C)[C@H](C)CC[C@@]2(C)C(C)=C[C@@H](OO)C[C@H]12.
What is the InChIKey of (3R)-5-[(1S,2R,4aR,7S,8aR)-7-hydroperoxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-ol?
The InChIKey is PUYKSYJUMZVGFC-QIXFSGBHSA-N. The full InChI is InChI=1S/C20H34O3/c1-7-18(4,21)10-11-20(6)14(2)8-9-19(5)15(3)12-16(23-22)13-17(19)20/h7,12,14,16-17,21-22H,1,8-11,13H2,2-6H3/t14-,16-,17+,18+,19+,20+/m1/s1.
What are the key properties of (3R)-5-[(1S,2R,4aR,7S,8aR)-7-hydroperoxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-ol?
(3R)-5-[(1S,2R,4aR,7S,8aR)-7-hydroperoxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-ol has a molecular weight of 322.49 g/mol, XLogP of 4.97, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-[(1S,2R,4aR,7S,8aR)-7-hydroperoxy-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-ol is sourced from PubChem (CID 5318122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).