[(1R,4aR,5S,8aR)-5-[(2S)-2-hydroperoxy-3-methylidenepent-4-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methanol

C20H32O3 — CID 118729321

IUPAC[(1R,4aR,5S,8aR)-5-[(2S)-2-hydroperoxy-3-methylidenepent-4-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methanol
SMILESC=CC(=C)[C@H](C[C@H]1C(=C)CC[C@H]2[C@](C)(CO)CCC[C@]12C)OO
InChIInChI=1S/C20H32O3/c1-6-14(2)17(23-22)12-16-15(3)8-9-18-19(4,13-21)10-7-11-20(16,18)5/h6,16-18,21-22H,1-3,7-13H2,4-5H3/t16-,17-,18-,19-,20+/m0/s1
InChIKeyXZRSBBFTAAKSPT-VYJAJWGXSA-N
MW320.47 g/mol
LogP4.75
Rot. Bonds6

About [(1R,4aR,5S,8aR)-5-[(2S)-2-hydroperoxy-3-methylidenepent-4-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methanol

[(1R,4aR,5S,8aR)-5-[(2S)-2-hydroperoxy-3-methylidenepent-4-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methanol (PubChem CID 118729321) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is [(1R,4aR,5S,8aR)-5-[(2S)-2-hydroperoxy-3-methylidenepent-4-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methanol.

Molecular Properties

Compound Name[(1R,4aR,5S,8aR)-5-[(2S)-2-hydroperoxy-3-methylidenepent-4-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methanol
PubChem CID118729321
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name[(1R,4aR,5S,8aR)-5-[(2S)-2-hydroperoxy-3-methylidenepent-4-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methanol
SMILESC=CC(=C)[C@H](C[C@H]1C(=C)CC[C@H]2[C@](C)(CO)CCC[C@]12C)OO
InChIInChI=1S/C20H32O3/c1-6-14(2)17(23-22)12-16-15(3)8-9-18-19(4,13-21)10-7-11-20(16,18)5/h6,16-18,21-22H,1-3,7-13H2,4-5H3/t16-,17-,18-,19-,20+/m0/s1
InChIKeyXZRSBBFTAAKSPT-VYJAJWGXSA-N
XLogP4.75
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 54.75
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [(1R,4aR,5S,8aR)-5-[(2S)-2-hydroperoxy-3-methylidenepent-4-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methanol with MolForge

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Related Compounds

[(1R,4aS,5R,8aS)-1,4a-dimethyl-6-methylidene-5-[(2Z)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methanol
CID 164614084
[(1S,4aS,5S,8aR)-1,4a-dimethyl-6-methylidene-5-[(2E)-3-methylpenta-2,4-dienyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methanol
CID 162860414
(3S)-5-[(5S,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-1-en-3-ol
CID 6708597
[5-[(3-ethenyl-2,3-dimethyloxiran-2-yl)methyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methanol
CID 162892483
(Z)-5-[(1S,4aR,5S,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-en-1-ol
CID 162958293
4-[(1S,4aR,5R,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]butan-2-one
CID 101282025
(3S)-5-[(1R,4aS,5S,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentanoic acid
CID 101289597
(E)-5-[(1S,4aR,5R,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoic acid
CID 15558527
(1R,3S,5R,7S)-1-[[(1S,4aR,5R,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5-(hydroxymethyl)-4,8-dioxatricyclo[5.1.0.03,5]octane-2,6-dione
CID 45378682
(3E)-3-[2-[(5R)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]oxolan-2-one
CID 142079568
(3S,4S)-4-[[(1S,4aS,5R,8aS)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-5-methoxy-3-methoxycarbonyl-5-oxopentanoic acid
CID 163011579
(1R,4aS,5S,8aS)-5-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
CID 162882889

Frequently Asked Questions

What is the IUPAC name of [(1R,4aR,5S,8aR)-5-[(2S)-2-hydroperoxy-3-methylidenepent-4-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methanol?
The IUPAC name of [(1R,4aR,5S,8aR)-5-[(2S)-2-hydroperoxy-3-methylidenepent-4-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methanol (CID 118729321) is [(1R,4aR,5S,8aR)-5-[(2S)-2-hydroperoxy-3-methylidenepent-4-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methanol.
What is the SMILES notation for [(1R,4aR,5S,8aR)-5-[(2S)-2-hydroperoxy-3-methylidenepent-4-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methanol?
The canonical SMILES for [(1R,4aR,5S,8aR)-5-[(2S)-2-hydroperoxy-3-methylidenepent-4-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methanol is C=CC(=C)[C@H](C[C@H]1C(=C)CC[C@H]2[C@](C)(CO)CCC[C@]12C)OO.
What is the InChIKey of [(1R,4aR,5S,8aR)-5-[(2S)-2-hydroperoxy-3-methylidenepent-4-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methanol?
The InChIKey is XZRSBBFTAAKSPT-VYJAJWGXSA-N. The full InChI is InChI=1S/C20H32O3/c1-6-14(2)17(23-22)12-16-15(3)8-9-18-19(4,13-21)10-7-11-20(16,18)5/h6,16-18,21-22H,1-3,7-13H2,4-5H3/t16-,17-,18-,19-,20+/m0/s1.
What are the key properties of [(1R,4aR,5S,8aR)-5-[(2S)-2-hydroperoxy-3-methylidenepent-4-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methanol?
[(1R,4aR,5S,8aR)-5-[(2S)-2-hydroperoxy-3-methylidenepent-4-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methanol has a molecular weight of 320.47 g/mol, XLogP of 4.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4aR,5S,8aR)-5-[(2S)-2-hydroperoxy-3-methylidenepent-4-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methanol is sourced from PubChem (CID 118729321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).