7-[[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-1,3-benzoxazole-5,6-diol

C22H29NO3 — CID 50994610

IUPAC7-[[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-1,3-benzoxazole-5,6-diol
SMILESC=C1CCC[C@H]2[C@](C)(Cc3c(O)c(O)cc4ncoc34)[C@@H](C)CC[C@]12C
InChIInChI=1S/C22H29NO3/c1-13-6-5-7-18-21(13,3)9-8-14(2)22(18,4)11-15-19(25)17(24)10-16-20(15)26-12-23-16/h10,12,14,18,24-25H,1,5-9,11H2,2-4H3/t14-,18+,21+,22+/m0/s1
InChIKeyVRCMSDQYPBPHCD-YVUMSICPSA-N
MW355.48 g/mol
LogP5.58
Rot. Bonds2

About 7-[[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-1,3-benzoxazole-5,6-diol

7-[[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-1,3-benzoxazole-5,6-diol (PubChem CID 50994610) has the molecular formula C22H29NO3 and a molecular weight of 355.48 g/mol. Its IUPAC name is 7-[[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-1,3-benzoxazole-5,6-diol.

Molecular Properties

Compound Name7-[[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-1,3-benzoxazole-5,6-diol
PubChem CID50994610
Molecular FormulaC22H29NO3
Molecular Weight355.48 g/mol
Exact Mass355.21
IUPAC Name7-[[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-1,3-benzoxazole-5,6-diol
SMILESC=C1CCC[C@H]2[C@](C)(Cc3c(O)c(O)cc4ncoc34)[C@@H](C)CC[C@]12C
InChIInChI=1S/C22H29NO3/c1-13-6-5-7-18-21(13,3)9-8-14(2)22(18,4)11-15-19(25)17(24)10-16-20(15)26-12-23-16/h10,12,14,18,24-25H,1,5-9,11H2,2-4H3/t14-,18+,21+,22+/m0/s1
InChIKeyVRCMSDQYPBPHCD-YVUMSICPSA-N
XLogP5.58
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.48
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-1,3-benzoxazole-5,6-diol?
The IUPAC name of 7-[[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-1,3-benzoxazole-5,6-diol (CID 50994610) is 7-[[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-1,3-benzoxazole-5,6-diol.
What is the SMILES notation for 7-[[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-1,3-benzoxazole-5,6-diol?
The canonical SMILES for 7-[[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-1,3-benzoxazole-5,6-diol is C=C1CCC[C@H]2[C@](C)(Cc3c(O)c(O)cc4ncoc34)[C@@H](C)CC[C@]12C.
What is the InChIKey of 7-[[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-1,3-benzoxazole-5,6-diol?
The InChIKey is VRCMSDQYPBPHCD-YVUMSICPSA-N. The full InChI is InChI=1S/C22H29NO3/c1-13-6-5-7-18-21(13,3)9-8-14(2)22(18,4)11-15-19(25)17(24)10-16-20(15)26-12-23-16/h10,12,14,18,24-25H,1,5-9,11H2,2-4H3/t14-,18+,21+,22+/m0/s1.
What are the key properties of 7-[[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-1,3-benzoxazole-5,6-diol?
7-[[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-1,3-benzoxazole-5,6-diol has a molecular weight of 355.48 g/mol, XLogP of 5.58, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-1,3-benzoxazole-5,6-diol is sourced from PubChem (CID 50994610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).