(4aR)-4,4,5-trimethyl-3-[(3Z)-penta-1,3-dien-2-yl]oxy-2-prop-2-enyl-4a,8a-dihydronaphthalen-1-one

C21H26O2 — CID 118984009

IUPAC(4aR)-4,4,5-trimethyl-3-[(3Z)-penta-1,3-dien-2-yl]oxy-2-prop-2-enyl-4a,8a-dihydronaphthalen-1-one
SMILESC=CCC1=C(OC(=C)/C=C\C)C(C)(C)[C@H]2C(C)=CC=CC2C1=O
InChIInChI=1S/C21H26O2/c1-7-10-15(4)23-20-17(11-8-2)19(22)16-13-9-12-14(3)18(16)21(20,5)6/h7-10,12-13,16,18H,2,4,11H2,1,3,5-6H3/b10-7-/t16?,18-/m0/s1
InChIKeyLYDKSATUUUXZHG-OTCKEHBKSA-N
MW310.44 g/mol
LogP5.28
Rot. Bonds5

About (4aR)-4,4,5-trimethyl-3-[(3Z)-penta-1,3-dien-2-yl]oxy-2-prop-2-enyl-4a,8a-dihydronaphthalen-1-one

(4aR)-4,4,5-trimethyl-3-[(3Z)-penta-1,3-dien-2-yl]oxy-2-prop-2-enyl-4a,8a-dihydronaphthalen-1-one (PubChem CID 118984009) has the molecular formula C21H26O2 and a molecular weight of 310.44 g/mol. Its IUPAC name is (4aR)-4,4,5-trimethyl-3-[(3Z)-penta-1,3-dien-2-yl]oxy-2-prop-2-enyl-4a,8a-dihydronaphthalen-1-one.

Molecular Properties

Compound Name(4aR)-4,4,5-trimethyl-3-[(3Z)-penta-1,3-dien-2-yl]oxy-2-prop-2-enyl-4a,8a-dihydronaphthalen-1-one
PubChem CID118984009
Molecular FormulaC21H26O2
Molecular Weight310.44 g/mol
Exact Mass310.19
IUPAC Name(4aR)-4,4,5-trimethyl-3-[(3Z)-penta-1,3-dien-2-yl]oxy-2-prop-2-enyl-4a,8a-dihydronaphthalen-1-one
SMILESC=CCC1=C(OC(=C)/C=C\C)C(C)(C)[C@H]2C(C)=CC=CC2C1=O
InChIInChI=1S/C21H26O2/c1-7-10-15(4)23-20-17(11-8-2)19(22)16-13-9-12-14(3)18(16)21(20,5)6/h7-10,12-13,16,18H,2,4,11H2,1,3,5-6H3/b10-7-/t16?,18-/m0/s1
InChIKeyLYDKSATUUUXZHG-OTCKEHBKSA-N
XLogP5.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.44
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aR)-4,4,5-trimethyl-3-[(3Z)-penta-1,3-dien-2-yl]oxy-2-prop-2-enyl-4a,8a-dihydronaphthalen-1-one?
The IUPAC name of (4aR)-4,4,5-trimethyl-3-[(3Z)-penta-1,3-dien-2-yl]oxy-2-prop-2-enyl-4a,8a-dihydronaphthalen-1-one (CID 118984009) is (4aR)-4,4,5-trimethyl-3-[(3Z)-penta-1,3-dien-2-yl]oxy-2-prop-2-enyl-4a,8a-dihydronaphthalen-1-one.
What is the SMILES notation for (4aR)-4,4,5-trimethyl-3-[(3Z)-penta-1,3-dien-2-yl]oxy-2-prop-2-enyl-4a,8a-dihydronaphthalen-1-one?
The canonical SMILES for (4aR)-4,4,5-trimethyl-3-[(3Z)-penta-1,3-dien-2-yl]oxy-2-prop-2-enyl-4a,8a-dihydronaphthalen-1-one is C=CCC1=C(OC(=C)/C=C\C)C(C)(C)[C@H]2C(C)=CC=CC2C1=O.
What is the InChIKey of (4aR)-4,4,5-trimethyl-3-[(3Z)-penta-1,3-dien-2-yl]oxy-2-prop-2-enyl-4a,8a-dihydronaphthalen-1-one?
The InChIKey is LYDKSATUUUXZHG-OTCKEHBKSA-N. The full InChI is InChI=1S/C21H26O2/c1-7-10-15(4)23-20-17(11-8-2)19(22)16-13-9-12-14(3)18(16)21(20,5)6/h7-10,12-13,16,18H,2,4,11H2,1,3,5-6H3/b10-7-/t16?,18-/m0/s1.
What are the key properties of (4aR)-4,4,5-trimethyl-3-[(3Z)-penta-1,3-dien-2-yl]oxy-2-prop-2-enyl-4a,8a-dihydronaphthalen-1-one?
(4aR)-4,4,5-trimethyl-3-[(3Z)-penta-1,3-dien-2-yl]oxy-2-prop-2-enyl-4a,8a-dihydronaphthalen-1-one has a molecular weight of 310.44 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-4,4,5-trimethyl-3-[(3Z)-penta-1,3-dien-2-yl]oxy-2-prop-2-enyl-4a,8a-dihydronaphthalen-1-one is sourced from PubChem (CID 118984009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).