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

C22H30O4 — CID 91935541

IUPAC3-[[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-5-methoxycyclohex-5-ene-1,2,4-trione
SMILESC=C1CCC[C@H]2[C@](C)(CC3C(=O)C(=O)C=C(OC)C3=O)[C@@H](C)CC[C@]12C
InChIInChI=1S/C22H30O4/c1-13-7-6-8-18-21(13,3)10-9-14(2)22(18,4)12-15-19(24)16(23)11-17(26-5)20(15)25/h11,14-15,18H,1,6-10,12H2,2-5H3/t14-,15?,18+,21+,22+/m0/s1
InChIKeyCDRGHPRWMQCYME-LZGFSABTSA-N
MW358.48 g/mol
LogP4.04
Rot. Bonds3

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

3-[[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-5-methoxycyclohex-5-ene-1,2,4-trione (PubChem CID 91935541) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is 3-[[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-5-methoxycyclohex-5-ene-1,2,4-trione.

Molecular Properties

Compound Name3-[[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-5-methoxycyclohex-5-ene-1,2,4-trione
PubChem CID91935541
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Name3-[[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-5-methoxycyclohex-5-ene-1,2,4-trione
SMILESC=C1CCC[C@H]2[C@](C)(CC3C(=O)C(=O)C=C(OC)C3=O)[C@@H](C)CC[C@]12C
InChIInChI=1S/C22H30O4/c1-13-7-6-8-18-21(13,3)10-9-14(2)22(18,4)12-15-19(24)16(23)11-17(26-5)20(15)25/h11,14-15,18H,1,6-10,12H2,2-5H3/t14-,15?,18+,21+,22+/m0/s1
InChIKeyCDRGHPRWMQCYME-LZGFSABTSA-N
XLogP4.04
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-[[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-5-methoxycyclohex-5-ene-1,2,4-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-5-methoxycyclohex-5-ene-1,2,4-trione?
The IUPAC name of 3-[[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-5-methoxycyclohex-5-ene-1,2,4-trione (CID 91935541) is 3-[[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-5-methoxycyclohex-5-ene-1,2,4-trione.
What is the SMILES notation for 3-[[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-5-methoxycyclohex-5-ene-1,2,4-trione?
The canonical SMILES for 3-[[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-5-methoxycyclohex-5-ene-1,2,4-trione is C=C1CCC[C@H]2[C@](C)(CC3C(=O)C(=O)C=C(OC)C3=O)[C@@H](C)CC[C@]12C.
What is the InChIKey of 3-[[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-5-methoxycyclohex-5-ene-1,2,4-trione?
The InChIKey is CDRGHPRWMQCYME-LZGFSABTSA-N. The full InChI is InChI=1S/C22H30O4/c1-13-7-6-8-18-21(13,3)10-9-14(2)22(18,4)12-15-19(24)16(23)11-17(26-5)20(15)25/h11,14-15,18H,1,6-10,12H2,2-5H3/t14-,15?,18+,21+,22+/m0/s1.
What are the key properties of 3-[[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-5-methoxycyclohex-5-ene-1,2,4-trione?
3-[[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-5-methoxycyclohex-5-ene-1,2,4-trione has a molecular weight of 358.48 g/mol, XLogP of 4.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylidene-3,4,6,7,8,8a-hexahydro-2H-naphthalen-1-yl]methyl]-5-methoxycyclohex-5-ene-1,2,4-trione is sourced from PubChem (CID 91935541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).